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NCID-ZINC01681296

 MMsINC code: MMs02315249
Type: Neutral
Formula: C7H5NO2
SMILES:   O1Nc2c(cccc2)C1=O
InChI:   InChI=1/C7H5NO2/c9-7-5-3-1-2-4-6(5)8-10-7/h1-4,8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.122 g/mol  logS: -1.64226  SlogP: 1.1839  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.3813e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09881  Sterimol/B3: 3.21575
  Sterimol/B4: 4.69941  Sterimol/L: 8.7006 
 
 Surface and Volume Properties
  Accessible surface: 289.049  Positive charged surface: 149.805  Negative charged surface: 139.244  Volume: 118.5
  Hydrophobic surface: 191.806  Hydrophilic surface: 97.243
 
 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.