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PUBCHEM-ZINC06030612

 MMsINC code: MMs03503122
Type: Neutral
Formula: C8H12O2
SMILES:   O(C)C=1C(=O)C(CC=1C)C
InChI:   InChI=1/C8H12O2/c1-5-4-6(2)8(10-3)7(5)9/h5H,4H2,1-3H3/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=27.3563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -0.64552  SlogP: 1.5157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154746  Sterimol/B1: 2.3775  Sterimol/B2: 3.18247  Sterimol/B3: 3.53367
  Sterimol/B4: 5.16155  Sterimol/L: 9.86764 
 
 Surface and Volume Properties
  Accessible surface: 338.408  Positive charged surface: 247.877  Negative charged surface: 90.5312  Volume: 149.125
  Hydrophobic surface: 271.291  Hydrophilic surface: 67.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.