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PUBCHEM-ZINC05766986

 MMsINC code: MMs03379922
Type: Ionized
Formula: C10H15O2-
SMILES:   O=C([O-])C1C(CCC=C1C)(C)C
InChI:   InChI=1/C10H16O2/c1-7-5-4-6-10(2,3)8(7)9(11)12/h5,8H,4,6H2,1-3H3,(H,11,12)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=37.7199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.228 g/mol  logS: -2.53117  SlogP: 1.1188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308803  Sterimol/B1: 3.17261  Sterimol/B2: 3.66939  Sterimol/B3: 4.51031
  Sterimol/B4: 5.00023  Sterimol/L: 9.80696 
 
 Surface and Volume Properties
  Accessible surface: 354.722  Positive charged surface: 224.536  Negative charged surface: 130.186  Volume: 177.75
  Hydrophobic surface: 250.702  Hydrophilic surface: 104.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03379921
PUBCHEM-ZINC05766986