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ACROSORGANICS-ZINC03875734

 MMsINC code: MMs00016249
Type: Neutral
Formula: C6H5NO2
SMILES:   Oc1ccc(N=O)cc1
InChI:   InChI=1/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,8H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.111 g/mol  logS: -1.47987  SlogP: 1.7901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116648  Sterimol/B1: 2.19308  Sterimol/B2: 2.22497  Sterimol/B3: 2.49397
  Sterimol/B4: 5.1  Sterimol/L: 9.66614 
 
 Surface and Volume Properties
  Accessible surface: 281.374  Positive charged surface: 126.555  Negative charged surface: 154.819  Volume: 110.125
  Hydrophobic surface: 220.157  Hydrophilic surface: 61.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.