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PUBCHEM-ZINC06030743

 MMsINC code: MMs03503252
Type: Neutral
Formula: C10H16O2
SMILES:   OC=1C(=O)C(CCC=1C)C(C)C
InChI:   InChI=1/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=35.2934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -1.4654  SlogP: 2.4535  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0796875  Sterimol/B1: 2.75115  Sterimol/B2: 3.10092  Sterimol/B3: 3.49443
  Sterimol/B4: 4.48955  Sterimol/L: 11.0499 
 
 Surface and Volume Properties
  Accessible surface: 368.186  Positive charged surface: 258.755  Negative charged surface: 109.431  Volume: 179.875
  Hydrophobic surface: 262.062  Hydrophilic surface: 106.124
 
 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.