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NCID-ZINC01607400

 MMsINC code: MMs02259196
Type: Neutral
Formula: C12H16O2
SMILES:   O=C(C=O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H16O2/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h7-10H,1-6H2/t8-,9+,10-,12-

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Potential Energy
Epot(MMFF94)=46.9045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.258 g/mol  logS: -3.35231  SlogP: 1.9708  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.427309  Sterimol/B1: 2.37563  Sterimol/B2: 3.26328  Sterimol/B3: 4.49486
  Sterimol/B4: 4.87352  Sterimol/L: 10.6039 
 
 Surface and Volume Properties
  Accessible surface: 359.479  Positive charged surface: 256.182  Negative charged surface: 103.297  Volume: 187.5
  Hydrophobic surface: 268.038  Hydrophilic surface: 91.441
 
 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.