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ACROSORGANICS-ZINC00158593

 MMsINC code: MMs00005830
Type: Neutral
Formula: C6H5NO2
SMILES:   OC(=O)c1ccncc1
InChI:   InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3715 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: 2.83374e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09866  Sterimol/B3: 2.50761
  Sterimol/B4: 5.04541  Sterimol/L: 9.13744 
 
 Surface and Volume Properties
  Accessible surface: 277.334  Positive charged surface: 182.807  Negative charged surface: 94.5276  Volume: 111.75
  Hydrophobic surface: 166.78  Hydrophilic surface: 110.554
 
 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


MMs00005831
ACROSORGANICS-ZINC00158593