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PUBCHEM-ZINC02038576

 MMsINC code: MMs02862477
Type: Neutral
Formula: C11H20O
SMILES:   O=C(CC(CCC=C(C)C)C)C
InChI:   InChI=1/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,10H,5,7-8H2,1-4H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=31.2091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -3.02268  SlogP: 3.348  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0548034  Sterimol/B1: 2.03382  Sterimol/B2: 2.71374  Sterimol/B3: 3.50906
  Sterimol/B4: 4.87395  Sterimol/L: 14.3572 
 
 Surface and Volume Properties
  Accessible surface: 428.323  Positive charged surface: 294.827  Negative charged surface: 133.497  Volume: 203.625
  Hydrophobic surface: 366.096  Hydrophilic surface: 62.227
 
 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.