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PUBCHEM-ZINC02018644

 MMsINC code: MMs02854254
Type: Neutral
Formula: C5H4O3
SMILES:   O=C1CC(=O)CC1=O
InChI:   InChI=1/C5H4O3/c6-3-1-4(7)5(8)2-3/h1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.75405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.084 g/mol  logS: -0.49727  SlogP: -0.5125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148519  Sterimol/B1: 2.37687  Sterimol/B2: 2.37723  Sterimol/B3: 3.84417
  Sterimol/B4: 4.15601  Sterimol/L: 6.59719 
 
 Surface and Volume Properties
  Accessible surface: 254.896  Positive charged surface: 121.72  Negative charged surface: 133.176  Volume: 94.125
  Hydrophobic surface: 102.616  Hydrophilic surface: 152.28
 
 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


MMs02854255
PUBCHEM-ZINC02018644