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PUBCHEM-ZINC05133562

 MMsINC code: MMs03208478
Type: Neutral
Formula: C12H14O2
SMILES:   OC(=O)C1C2C1C=CC2=C1CCCC1
InChI:   InChI=1/C12H14O2/c13-12(14)11-9-6-5-8(10(9)11)7-3-1-2-4-7/h5-6,9-11H,1-4H2,(H,13,14)/t9-,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=27.6694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.242 g/mol  logS: -1.75434  SlogP: 2.3736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833494  Sterimol/B1: 2.27723  Sterimol/B2: 2.67186  Sterimol/B3: 3.3339
  Sterimol/B4: 6.1627  Sterimol/L: 12.237 
 
 Surface and Volume Properties
  Accessible surface: 409.103  Positive charged surface: 271.85  Negative charged surface: 137.252  Volume: 195.625
  Hydrophobic surface: 307.99  Hydrophilic surface: 101.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03208479
PUBCHEM-ZINC05133562