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PUBCHEM-ZINC06117974

 MMsINC code: MMs03547014
Type: Neutral
Formula: C22H16O2
SMILES:   OC1C=Cc2c(ccc3c2c2c(c4c3cccc4)cccc2)C1O
InChI:   InChI=1/C22H16O2/c23-20-12-11-18-19(22(20)24)10-9-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)21(17)18/h1-12,20,22-24H/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.368 g/mol  logS: -7.21522  SlogP: 4.6628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377387  Sterimol/B1: 3.24981  Sterimol/B2: 3.54313  Sterimol/B3: 3.6135
  Sterimol/B4: 7.36627  Sterimol/L: 14.2239 
 
 Surface and Volume Properties
  Accessible surface: 518.622  Positive charged surface: 274.682  Negative charged surface: 211.667  Volume: 302.5
  Hydrophobic surface: 420.535  Hydrophilic surface: 98.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.