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PUBCHEM-ZINC05782777

 MMsINC code: MMs03384054
Type: Neutral
Formula: C14H12O
SMILES:   o1c2c(c3c1c(ccc3)C)cccc2C
InChI:   InChI=1/C14H12O/c1-9-5-3-7-11-12-8-4-6-10(2)14(12)15-13(9)11/h3-8H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.249 g/mol  logS: -4.99783  SlogP: 4.20284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015105  Sterimol/B1: 2.08749  Sterimol/B2: 2.11254  Sterimol/B3: 2.51278
  Sterimol/B4: 6.64241  Sterimol/L: 11.9047 
 
 Surface and Volume Properties
  Accessible surface: 413.252  Positive charged surface: 236.942  Negative charged surface: 163.84  Volume: 203
  Hydrophobic surface: 409.939  Hydrophilic surface: 3.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.