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PUBCHEM-ZINC05921903

 MMsINC code: MMs03444236
Type: Neutral
Formula: C12H22O
SMILES:   OC(\C=C(\CCC=C(C)C)/C)CC
InChI:   InChI=1/C12H22O/c1-5-12(13)9-11(4)8-6-7-10(2)3/h7,9,12-13H,5-6,8H2,1-4H3/b11-9+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=33.4011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -2.92787  SlogP: 3.45  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633268  Sterimol/B1: 2.81254  Sterimol/B2: 3.28009  Sterimol/B3: 3.70243
  Sterimol/B4: 4.97208  Sterimol/L: 14.7199 
 
 Surface and Volume Properties
  Accessible surface: 459.903  Positive charged surface: 321.867  Negative charged surface: 138.036  Volume: 221.5
  Hydrophobic surface: 375.36  Hydrophilic surface: 84.543
 
 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.