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PUBCHEM-ZINC06360410

 MMsINC code: MMs03686122
Type: Ionized
Formula: C4H5O5-
SMILES:   OC(C(=O)CO)C(=O)[O-]
InChI:   InChI=1/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.079 g/mol  logS: 0.2269  SlogP: -3.3414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156057  Sterimol/B1: 2.95575  Sterimol/B2: 2.99075  Sterimol/B3: 3.37346
  Sterimol/B4: 3.91492  Sterimol/L: 8.86091 
 
 Surface and Volume Properties
  Accessible surface: 268.851  Positive charged surface: 132.49  Negative charged surface: 136.36  Volume: 101.125
  Hydrophobic surface: 66.8209  Hydrophilic surface: 202.0301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03686121
PUBCHEM-ZINC06360410