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PUBCHEM-ZINC03124980

 MMsINC code: MMs02997583
Type: Neutral
Formula: C12H14O
SMILES:   O=C1CCCC1Cc1ccccc1
InChI:   InChI=1/C12H14O/c13-12-8-4-7-11(12)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.243 g/mol  logS: -1.94204  SlogP: 2.59827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092083  Sterimol/B1: 2.63398  Sterimol/B2: 3.43557  Sterimol/B3: 3.61508
  Sterimol/B4: 4.17031  Sterimol/L: 12.1769 
 
 Surface and Volume Properties
  Accessible surface: 383.157  Positive charged surface: 249.088  Negative charged surface: 134.069  Volume: 187.25
  Hydrophobic surface: 357.102  Hydrophilic surface: 26.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.