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NCID-ZINC05371795

 MMsINC code: MMs02456196
Type: Neutral
Formula: C27H31NO10
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)cc
c3)c2O)CCO
InChI:   InChI=1/C27H31NO10/c1-11-22(30)14(28)8-17(37-11)38-16-10-27(35,6-7-29)9-13-19(16)26(34)21-20(24(13)32)23(31)12-4-3-5-15(36-2)18(12)25(21)33/h3-5,11,14,16-17,22,29-30,32,34-35H,6-10,28H2,1-2H3/t11-,14-,16+,17+,22+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.542 g/mol  logS: -3.70002  SlogP: 0.91777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584546  Sterimol/B1: 2.37159  Sterimol/B2: 4.80546  Sterimol/B3: 5.72238
  Sterimol/B4: 9.29271  Sterimol/L: 18.2742 
 
 Surface and Volume Properties
  Accessible surface: 770.711  Positive charged surface: 570.769  Negative charged surface: 199.942  Volume: 469.75
  Hydrophobic surface: 466.782  Hydrophilic surface: 303.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs02456197
NCID-ZINC05371795