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PUBCHEM-ZINC05819942

 MMsINC code: MMs03399021
Type: Neutral
Formula: C12H16O2
SMILES:   o1cccc1\C=C(/CCCCC)\C=O
InChI:   InChI=1/C12H16O2/c1-2-3-4-6-11(10-13)9-12-7-5-8-14-12/h5,7-10H,2-4,6H2,1H3/b11-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.258 g/mol  logS: -3.72621  SlogP: 3.4422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0479538  Sterimol/B1: 2.62392  Sterimol/B2: 3.44684  Sterimol/B3: 3.54299
  Sterimol/B4: 4.82301  Sterimol/L: 15.1251 
 
 Surface and Volume Properties
  Accessible surface: 441.659  Positive charged surface: 281.921  Negative charged surface: 159.738  Volume: 207.5
  Hydrophobic surface: 364.321  Hydrophilic surface: 77.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.