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PUBCHEM-ZINC06036343

 MMsINC code: MMs03506163
Type: Neutral
Formula: C11H20O2
SMILES:   O(C(CCCC(C=C)C)(C)C)C=O
InChI:   InChI=1/C11H20O2/c1-5-10(2)7-6-8-11(3,4)13-9-12/h5,9-10H,1,6-8H2,2-4H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=36.7909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.30189  SlogP: 2.9304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13589  Sterimol/B1: 1.98255  Sterimol/B2: 3.4013  Sterimol/B3: 4.86809
  Sterimol/B4: 5.03999  Sterimol/L: 13.08 
 
 Surface and Volume Properties
  Accessible surface: 435.985  Positive charged surface: 286.488  Negative charged surface: 149.497  Volume: 210.25
  Hydrophobic surface: 268.118  Hydrophilic surface: 167.867
 
 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.