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PUBCHEM-ZINC06094515

 MMsINC code: MMs03540646
Type: Neutral
Formula: C22H14O
SMILES:   OC1CC=Cc2c1c1c3c4c(C=Cc4cc1)cc1c3c2ccc1
InChI:   InChI=1/C22H14O/c23-18-6-2-5-16-15-4-1-3-13-11-14-8-7-12-9-10-17(21(16)18)22(19(12)14)20(13)15/h1-5,7-11,18,23H,6H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.353 g/mol  logS: -7.35296  SlogP: 5.6136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280071  Sterimol/B1: 2.55938  Sterimol/B2: 3.2053  Sterimol/B3: 3.27322
  Sterimol/B4: 9.44656  Sterimol/L: 13.5577 
 
 Surface and Volume Properties
  Accessible surface: 494.672  Positive charged surface: 263.878  Negative charged surface: 197.831  Volume: 286.625
  Hydrophobic surface: 435.689  Hydrophilic surface: 58.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.