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PUBCHEM-ZINC04557163

MMsINC code: MMs03133806

Type: Neutral
Formula: C26H34N2O13
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1OC1C(O)C(NC(=O)C)C(OC1CO)Oc1cc2OC
(=O)C=C(c2cc1)C
InChI:   InChI=1/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/t16-,17-,19+,20+,21+,22-,23-,24+,25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=183.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.559 g/mol  logS: -2.986  SlogP: -2.7006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148254  Sterimol/B1: 3.84334  Sterimol/B2: 5.43787  Sterimol/B3: 6.07115
  Sterimol/B4: 8.4657  Sterimol/L: 19.0806 
 
 Surface and Volume Properties
  Accessible surface: 819.236  Positive charged surface: 557.574  Negative charged surface: 261.662  Volume: 503.375
  Hydrophobic surface: 507.551  Hydrophilic surface: 311.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.