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ASINEX-ZINC04141252

 MMsINC code: MMs00310239
Type: Neutral
Formula: C12H18O2
SMILES:   O=C1C2CC(C(C1)C(C2)C(=O)C)(C)C
InChI:   InChI=1/C12H18O2/c1-7(13)9-4-8-6-12(2,3)10(9)5-11(8)14/h8-10H,4-6H2,1-3H3/t8-,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=78.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.274 g/mol  logS: -1.97869  SlogP: 2.2168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.454821  Sterimol/B1: 3.28647  Sterimol/B2: 4.17098  Sterimol/B3: 4.29167
  Sterimol/B4: 4.61896  Sterimol/L: 10.3847 
 
 Surface and Volume Properties
  Accessible surface: 368.11  Positive charged surface: 237.724  Negative charged surface: 130.386  Volume: 198
  Hydrophobic surface: 272.962  Hydrophilic surface: 95.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.