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PUBCHEM-ZINC06094518

 MMsINC code: MMs03540648
Type: Neutral
Formula: C20H14O
SMILES:   Oc1cc2c(c3c(c4CCc5c4c(c3)ccc5)cc2)cc1
InChI:   InChI=1/C20H14O/c21-15-6-9-16-13(10-15)5-7-17-18-8-4-12-2-1-3-14(20(12)18)11-19(16)17/h1-3,5-7,9-11,21H,4,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.331 g/mol  logS: -7.50237  SlogP: 4.95034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00961376  Sterimol/B1: 2.38411  Sterimol/B2: 2.40354  Sterimol/B3: 2.66731
  Sterimol/B4: 7.04303  Sterimol/L: 14.8459 
 
 Surface and Volume Properties
  Accessible surface: 486.94  Positive charged surface: 257.929  Negative charged surface: 196.048  Volume: 268.5
  Hydrophobic surface: 435.011  Hydrophilic surface: 51.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.