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PUBCHEM-ZINC05158752

 MMsINC code: MMs03214851
Type: Ionized
Formula: C10H15O3-
SMILES:   O1C(CCC=C(C)C)(C)C1C(=O)[O-]
InChI:   InChI=1/C10H16O3/c1-7(2)5-4-6-10(3)8(13-10)9(11)12/h5,8H,4,6H2,1-3H3,(H,11,12)/p-1/t8-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=24.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.227 g/mol  logS: -2.33314  SlogP: 0.6402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12704  Sterimol/B1: 2.30726  Sterimol/B2: 4.10962  Sterimol/B3: 4.6173
  Sterimol/B4: 4.87729  Sterimol/L: 11.8882 
 
 Surface and Volume Properties
  Accessible surface: 405.857  Positive charged surface: 231.656  Negative charged surface: 174.201  Volume: 189.625
  Hydrophobic surface: 291.379  Hydrophilic surface: 114.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03214850
PUBCHEM-ZINC05158752