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PUBCHEM-ZINC02547798

 MMsINC code: MMs02899012
Type: Neutral
Formula: C9H10O2
SMILES:   OC1CC(=O)C(CC#C)=C1C
InChI:   InChI=1/C9H10O2/c1-3-4-7-6(2)8(10)5-9(7)11/h1,8,10H,4-5H2,2H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=10.3722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.177 g/mol  logS: -1.08304  SlogP: 0.659908  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185113  Sterimol/B1: 2.05934  Sterimol/B2: 3.25069  Sterimol/B3: 3.26602
  Sterimol/B4: 6.55109  Sterimol/L: 10.6615 
 
 Surface and Volume Properties
  Accessible surface: 354.113  Positive charged surface: 200.902  Negative charged surface: 153.212  Volume: 155.375
  Hydrophobic surface: 249.568  Hydrophilic surface: 104.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.