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NCID-ZINC05813279

 MMsINC code: MMs02502055
Type: Neutral
Formula: C31H23NO6
SMILES:   O=C1c2c(ccc(c2)COC(=O)C(O)C(NC(=O)c2ccccc2)c2ccccc2)C(=O)c2c
1cccc2
InChI:   InChI=1/C31H23NO6/c33-27-22-13-7-8-14-23(22)28(34)25-17-19(15-16-24(25)27)18-38-31(37)29(35)26(20-9-3-1-4-10-20)32-30(36)21-11-5-2-6-12-21/h1-17,26,29,35H,18H2,(H,32,36)/t26-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.526 g/mol  logS: -7.77256  SlogP: 4.3993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145905  Sterimol/B1: 2.62328  Sterimol/B2: 2.71115  Sterimol/B3: 7.62247
  Sterimol/B4: 10.0006  Sterimol/L: 19.4769 
 
 Surface and Volume Properties
  Accessible surface: 807.411  Positive charged surface: 419.868  Negative charged surface: 387.543  Volume: 471.625
  Hydrophobic surface: 648.884  Hydrophilic surface: 158.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.