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NCID-ZINC06041190

 MMsINC code: MMs02519395
Type: Neutral
Formula: C33H30O12
SMILES:   O1C(CC(OC(CC(OC(CC1=O)C(OCc1ccccc1)=O)=O)C(OCc1ccccc1)=O)=O)
C(OCc1ccccc1)=O
InChI:   InChI=1/C33H30O12/c34-28-16-25(31(37)40-19-22-10-4-1-5-11-22)43-29(35)17-26(32(38)41-20-23-12-6-2-7-13-23)45-30(36)18-27(44-28)33(39)42-21-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2/t25-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=361.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 618.591 g/mol  logS: -7.13786  SlogP: 3.9351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315676  Sterimol/B1: 2.41886  Sterimol/B2: 3.91215  Sterimol/B3: 8.85858
  Sterimol/B4: 10.9272  Sterimol/L: 18.0148 
 
 Surface and Volume Properties
  Accessible surface: 873.466  Positive charged surface: 533.7  Negative charged surface: 339.766  Volume: 545.625
  Hydrophobic surface: 778.774  Hydrophilic surface: 94.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.