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ACROSORGANICS-ZINC00897026

 MMsINC code: MMs00008217
Type: Neutral
Formula: C7H7NO3
SMILES:   O(C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.137 g/mol  logS: -2.22549  SlogP: 1.6034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015183  Sterimol/B1: 2.37416  Sterimol/B2: 2.37623  Sterimol/B3: 3.48024
  Sterimol/B4: 4.24136  Sterimol/L: 11.5329 
 
 Surface and Volume Properties
  Accessible surface: 323.22  Positive charged surface: 171.57  Negative charged surface: 151.65  Volume: 135
  Hydrophobic surface: 230.738  Hydrophilic surface: 92.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.