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PUBCHEM-ZINC05757936

 MMsINC code: MMs03372838
Type: Neutral
Formula: C11H20O2
SMILES:   OC(=O)C(CCCCCC(C)C)=C
InChI:   InChI=1/C11H20O2/c1-9(2)7-5-4-6-8-10(3)11(12)13/h9H,3-8H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=9.59058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.7061  SlogP: 3.2337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623992  Sterimol/B1: 2.32199  Sterimol/B2: 2.75148  Sterimol/B3: 3.68146
  Sterimol/B4: 5.10935  Sterimol/L: 14.4365 
 
 Surface and Volume Properties
  Accessible surface: 446.139  Positive charged surface: 311.538  Negative charged surface: 134.601  Volume: 208.625
  Hydrophobic surface: 282.44  Hydrophilic surface: 163.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03372839
PUBCHEM-ZINC05757936