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PUBCHEM-ZINC02581123

 MMsINC code: MMs02903962
Type: Neutral
Formula: C5H4O3
SMILES:   O=C1C(C)C(=O)C1=O
InChI:   InChI=1/C5H4O3/c1-2-3(6)5(8)4(2)7/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.084 g/mol  logS: -0.81712  SlogP: -0.6566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392694  Sterimol/B1: 2.69352  Sterimol/B2: 3.5504  Sterimol/B3: 3.93744
  Sterimol/B4: 3.93962  Sterimol/L: 7.63885 
 
 Surface and Volume Properties
  Accessible surface: 261.212  Positive charged surface: 98.3421  Negative charged surface: 141.715  Volume: 96.375
  Hydrophobic surface: 77.989  Hydrophilic surface: 183.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.