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PUBCHEM-ZINC06036335

 MMsINC code: MMs03506159
Type: Neutral
Formula: C12H22O2
SMILES:   O(C(CCCC(C=C)C)(C)C)C(=O)C
InChI:   InChI=1/C12H22O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6,10H,1,7-9H2,2-5H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=42.0872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -3.41297  SlogP: 3.3205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129438  Sterimol/B1: 2.0787  Sterimol/B2: 3.81305  Sterimol/B3: 4.88326
  Sterimol/B4: 5.14443  Sterimol/L: 13.7634 
 
 Surface and Volume Properties
  Accessible surface: 466.024  Positive charged surface: 315.7  Negative charged surface: 150.324  Volume: 228.125
  Hydrophobic surface: 343.086  Hydrophilic surface: 122.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.