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ACROSORGANICS-ZINC00001795

 MMsINC code: MMs00002648
Type: Neutral
Formula: C6H5NO2
SMILES:   OC(=O)c1cccnc1
InChI:   InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.111 g/mol  logS: -0.09614  SlogP: 0.7798  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.63217e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09829  Sterimol/B3: 2.89448
  Sterimol/B4: 4.25212  Sterimol/L: 9.75421 
 
 Surface and Volume Properties
  Accessible surface: 280.153  Positive charged surface: 181.581  Negative charged surface: 98.5719  Volume: 114.5
  Hydrophobic surface: 169.065  Hydrophilic surface: 111.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00002649
ACROSORGANICS-ZINC00001795