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PUBCHEM-ZINC05114070

 MMsINC code: MMs03202145
Type: Ionized
Formula: C8H9O4-
SMILES:   O=C/1CCCC\C\1=C(/O)\C(=O)[O-]
InChI:   InChI=1/C8H10O4/c9-6-4-2-1-3-5(6)7(10)8(11)12/h10H,1-4H2,(H,11,12)/p-1/b7-5-

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Potential Energy
Epot(MMFF94)=23.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.156 g/mol  logS: -0.99734  SlogP: -0.3085  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119303  Sterimol/B1: 2.49484  Sterimol/B2: 2.53987  Sterimol/B3: 3.42954
  Sterimol/B4: 5.20308  Sterimol/L: 10.5288 
 
 Surface and Volume Properties
  Accessible surface: 336.404  Positive charged surface: 185.425  Negative charged surface: 150.978  Volume: 150.25
  Hydrophobic surface: 180.584  Hydrophilic surface: 155.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03202143
PUBCHEM-ZINC05114070