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PUBCHEM-ZINC02383087

 MMsINC code: MMs02886233
Type: Neutral
Formula: C3H4O3
SMILES:   OC(C=O)C=O
InChI:   InChI=1/C3H4O3/c4-1-3(6)2-5/h1-3,6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.062 g/mol  logS: 0.5469  SlogP: -1.2549  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.273142  Sterimol/B1: 2.23184  Sterimol/B2: 2.55299  Sterimol/B3: 3.21853
  Sterimol/B4: 3.7317  Sterimol/L: 7.54269 
 
 Surface and Volume Properties
  Accessible surface: 227.118  Positive charged surface: 139.69  Negative charged surface: 87.4275  Volume: 74.625
  Hydrophobic surface: 60.8067  Hydrophilic surface: 166.3113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.