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PUBCHEM-ZINC05158899

 MMsINC code: MMs03214933
Type: Neutral
Formula: C11H18O2
SMILES:   O(C(=O)C(CC=C(C)C)(C=C)C)C
InChI:   InChI=1/C11H18O2/c1-6-11(4,10(12)13-5)8-7-9(2)3/h6-7H,1,8H2,2-5H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=63.0062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -2.43249  SlogP: 2.708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151338  Sterimol/B1: 3.4406  Sterimol/B2: 3.56382  Sterimol/B3: 4.51704
  Sterimol/B4: 4.99012  Sterimol/L: 11.6607 
 
 Surface and Volume Properties
  Accessible surface: 419.383  Positive charged surface: 292.179  Negative charged surface: 127.203  Volume: 204
  Hydrophobic surface: 333.217  Hydrophilic surface: 86.166
 
 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.