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PUBCHEM-ZINC03647675

 MMsINC code: MMs03033260
Type: Ionized
Formula: C9H15O4-
SMILES:   OC(CCCC(=O)CCC)C(=O)[O-]
InChI:   InChI=1/C9H16O4/c1-2-4-7(10)5-3-6-8(11)9(12)13/h8,11H,2-6H2,1H3,(H,12,13)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=21.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.215 g/mol  logS: -0.98545  SlogP: -0.3633  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0414542  Sterimol/B1: 2.54245  Sterimol/B2: 2.94521  Sterimol/B3: 3.24091
  Sterimol/B4: 3.49963  Sterimol/L: 15.1087 
 
 Surface and Volume Properties
  Accessible surface: 415.857  Positive charged surface: 268.723  Negative charged surface: 147.134  Volume: 185.375
  Hydrophobic surface: 239.807  Hydrophilic surface: 176.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03033259
PUBCHEM-ZINC03647675