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ACROSORGANICS-ZINC01700067

 MMsINC code: MMs00011355
Type: Neutral
Formula: C7H7NO2
SMILES:   O=[N+]([O-])c1ccc(cc1)C
InChI:   InChI=1/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.138 g/mol  logS: -2.64903  SlogP: 1.90322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189317  Sterimol/B1: 2.10227  Sterimol/B2: 2.51216  Sterimol/B3: 3.61781
  Sterimol/B4: 3.61812  Sterimol/L: 10.1403 
 
 Surface and Volume Properties
  Accessible surface: 310.362  Positive charged surface: 134.815  Negative charged surface: 175.547  Volume: 130.25
  Hydrophobic surface: 227.755  Hydrophilic surface: 82.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.