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NCID-ZINC05640145

 MMsINC code: MMs02481635
Type: Neutral
Formula: C29H32O7
SMILES:   O1C(C(O)C(OC)=O)C(OCc2ccccc2)C(OCc2ccccc2)C1COCc1ccccc1
InChI:   InChI=1/C29H32O7/c1-32-29(31)25(30)27-28(35-19-23-15-9-4-10-16-23)26(34-18-22-13-7-3-8-14-22)24(36-27)20-33-17-21-11-5-2-6-12-21/h2-16,24-28,30H,17-20H2,1H3/t24-,25-,26+,27+,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.568 g/mol  logS: -5.81927  SlogP: 4.4745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122815  Sterimol/B1: 2.54578  Sterimol/B2: 2.75888  Sterimol/B3: 5.84114
  Sterimol/B4: 11.7052  Sterimol/L: 18.9473 
 
 Surface and Volume Properties
  Accessible surface: 808.888  Positive charged surface: 522.605  Negative charged surface: 286.283  Volume: 483.375
  Hydrophobic surface: 714.792  Hydrophilic surface: 94.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.