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NCID-ZINC01735147

 MMsINC code: MMs02357275
Type: Neutral
Formula: C10H14O2
SMILES:   O=C(\C(=C/C=C(/C(=O)C)\C)\C)C
InChI:   InChI=1/C10H14O2/c1-7(9(3)11)5-6-8(2)10(4)12/h5-6H,1-4H3/b7-5-,8-6-

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Potential Energy
Epot(MMFF94)=92.5333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.3135  SlogP: 2.057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0299438  Sterimol/B1: 2.08732  Sterimol/B2: 2.26205  Sterimol/B3: 2.6608
  Sterimol/B4: 5.60662  Sterimol/L: 11.6381 
 
 Surface and Volume Properties
  Accessible surface: 383.445  Positive charged surface: 227.581  Negative charged surface: 155.865  Volume: 179.5
  Hydrophobic surface: 323.615  Hydrophilic surface: 59.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.