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PUBCHEM-ZINC06019945

 MMsINC code: MMs03495099
Type: Neutral
Formula: C11H20O
SMILES:   OC(\C=C(\CCC=C(C)C)/C)C
InChI:   InChI=1/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8,11-12H,5,7H2,1-4H3/b10-8+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=32.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -2.7261  SlogP: 3.0599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802878  Sterimol/B1: 2.4011  Sterimol/B2: 2.76412  Sterimol/B3: 4.0971
  Sterimol/B4: 5.26548  Sterimol/L: 13.6275 
 
 Surface and Volume Properties
  Accessible surface: 432.013  Positive charged surface: 298.823  Negative charged surface: 133.19  Volume: 203.375
  Hydrophobic surface: 343.885  Hydrophilic surface: 88.128
 
 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.