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AURORAFEINCHEMIE-ZINC02581109

 MMsINC code: MMs00455094
Type: Neutral
Formula: C5H5NO
SMILES:   O=Cc1cc[nH]c1
InChI:   InChI=1/C5H5NO/c7-4-5-1-2-6-3-5/h1-4,6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 95.101 g/mol  logS: 0.16579  SlogP: 0.8272  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.71849e-07  Sterimol/B1: 2.09702  Sterimol/B2: 2.0978  Sterimol/B3: 2.53883
  Sterimol/B4: 4.76423  Sterimol/L: 8.47449 
 
 Surface and Volume Properties
  Accessible surface: 254.336  Positive charged surface: 141.251  Negative charged surface: 113.085  Volume: 96
  Hydrophobic surface: 110.607  Hydrophilic surface: 143.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.