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PUBCHEM-ZINC06094748

 MMsINC code: MMs03540841
Type: Neutral
Formula: C20H16O
SMILES:   OC1CCCc2c1c1c3c4c(cc1)cccc4ccc3c2
InChI:   InChI=1/C20H16O/c21-17-6-2-5-14-11-15-8-7-12-3-1-4-13-9-10-16(19(14)17)20(15)18(12)13/h1,3-4,7-11,17,21H,2,5-6H2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.347 g/mol  logS: -7.1419  SlogP: 5.04917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233083  Sterimol/B1: 2.90467  Sterimol/B2: 2.98352  Sterimol/B3: 4.12066
  Sterimol/B4: 6.00903  Sterimol/L: 14.1191 
 
 Surface and Volume Properties
  Accessible surface: 478.098  Positive charged surface: 273.933  Negative charged surface: 171.202  Volume: 270.5
  Hydrophobic surface: 442.59  Hydrophilic surface: 35.508
 
 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.