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NCID-ZINC04552071

 MMsINC code: MMs02391144
Type: Neutral
Formula: C38H30O2
SMILES:   OC(c1ccc(cc1)-c1ccc(cc1)C(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1c
cccc1
InChI:   InChI=1/C38H30O2/c39-37(31-13-5-1-6-14-31,32-15-7-2-8-16-32)35-25-21-29(22-26-35)30-23-27-36(28-24-30)38(40,33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-28,39-40H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.656 g/mol  logS: -10.4249  SlogP: 8.545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100395  Sterimol/B1: 2.71566  Sterimol/B2: 3.04796  Sterimol/B3: 6.84011
  Sterimol/B4: 8.98157  Sterimol/L: 19.7464 
 
 Surface and Volume Properties
  Accessible surface: 848.19  Positive charged surface: 439.2  Negative charged surface: 398.421  Volume: 526.125
  Hydrophobic surface: 805.609  Hydrophilic surface: 42.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.