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PUBCHEM-ZINC02002506

 MMsINC code: MMs02844290
Type: Neutral
Formula: C13H24O
SMILES:   OC(CC\C=C(/CC(C)C)\C)(C=C)C
InChI:   InChI=1/C13H24O/c1-6-13(5,14)9-7-8-12(4)10-11(2)3/h6,8,11,14H,1,7,9-10H2,2-5H3/b12-8+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=45.3521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.334 g/mol  logS: -3.62472  SlogP: 3.696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127802  Sterimol/B1: 2.27265  Sterimol/B2: 3.40632  Sterimol/B3: 4.52642
  Sterimol/B4: 4.74433  Sterimol/L: 13.5154 
 
 Surface and Volume Properties
  Accessible surface: 463.454  Positive charged surface: 316.568  Negative charged surface: 146.886  Volume: 239
  Hydrophobic surface: 327.311  Hydrophilic surface: 136.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.