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NCID-ZINC01718898

 MMsINC code: MMs02344143
Type: Neutral
Formula: C5H4O3
SMILES:   O1C=C(O)C(=O)C=C1
InChI:   InChI=1/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.084 g/mol  logS: -0.63102  SlogP: 0.4988  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.19264e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09776  Sterimol/B3: 3.5379
  Sterimol/B4: 3.90768  Sterimol/L: 8.26506 
 
 Surface and Volume Properties
  Accessible surface: 254.467  Positive charged surface: 112.072  Negative charged surface: 142.395  Volume: 95.625
  Hydrophobic surface: 159.389  Hydrophilic surface: 95.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.