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PUBCHEM-ZINC05133125

MMsINC code: MMs03208054

Type: Neutral
Formula: C5H4O
SMILES:   O=C1C=CC=C1
InChI:   InChI=1/C5H4O/c6-5-3-1-2-4-5/h1-4H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=12.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 80.086 g/mol  logS: -1.08237  SlogP: 0.6815  Reactive groups: 1
 
 Topological Properties
  Globularity: 6.15283e-07  Sterimol/B1: 2.09706  Sterimol/B2: 2.09792  Sterimol/B3: 2.37833
  Sterimol/B4: 5.10442  Sterimol/L: 7.42231 
 
 Surface and Volume Properties
  Accessible surface: 235.577  Positive charged surface: 103.087  Negative charged surface: 132.49  Volume: 83.5
  Hydrophobic surface: 183.519  Hydrophilic surface: 52.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.