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PUBCHEM-ZINC05758867

 MMsINC code: MMs03373074
Type: Neutral
Formula: C12H22O2
SMILES:   O(C(CCCC(C)C)(C=C)C)C(=O)C
InChI:   InChI=1/C12H22O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,10H,1,7-9H2,2-5H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=55.3942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -3.41937  SlogP: 3.3205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138005  Sterimol/B1: 3.31655  Sterimol/B2: 4.27908  Sterimol/B3: 4.52789
  Sterimol/B4: 4.64601  Sterimol/L: 12.6498 
 
 Surface and Volume Properties
  Accessible surface: 452.795  Positive charged surface: 318.382  Negative charged surface: 134.413  Volume: 226.75
  Hydrophobic surface: 346.493  Hydrophilic surface: 106.302
 
 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.