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PUBCHEM-ZINC02043620

 MMsINC code: MMs02864116
Type: Ionized
Formula: C8H13O4-
SMILES:   O(C(CC)C)C(=O)CCC(=O)[O-]
InChI:   InChI=1/C8H14O4/c1-3-6(2)12-8(11)5-4-7(9)10/h6H,3-5H2,1-2H3,(H,9,10)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=1.6972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.188 g/mol  logS: -0.87503  SlogP: -0.1418  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0846544  Sterimol/B1: 2.11553  Sterimol/B2: 2.91407  Sterimol/B3: 3.42883
  Sterimol/B4: 5.94306  Sterimol/L: 12.5954 
 
 Surface and Volume Properties
  Accessible surface: 389.792  Positive charged surface: 243.975  Negative charged surface: 145.817  Volume: 170
  Hydrophobic surface: 223.79  Hydrophilic surface: 166.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02864115
PUBCHEM-ZINC02043620