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NCID-ZINC04758390

 MMsINC code: MMs02400690
Type: Neutral
Formula: C27H29NO6
SMILES:   O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C(NC(=O)C)C1O
InChI:   InChI=1/C27H29NO6/c1-18(29)28-23-25(31)24(30)22(34-26(23)32)17-33-27(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22-26,30-32H,17H2,1H3,(H,28,29)/t22-,23-,24+,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.53 g/mol  logS: -4.7814  SlogP: 2.2503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198415  Sterimol/B1: 4.3634  Sterimol/B2: 4.69637  Sterimol/B3: 6.8295
  Sterimol/B4: 6.98253  Sterimol/L: 17.3861 
 
 Surface and Volume Properties
  Accessible surface: 739.438  Positive charged surface: 459.515  Negative charged surface: 279.924  Volume: 439
  Hydrophobic surface: 578.531  Hydrophilic surface: 160.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.