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ACROSORGANICS-ZINC00164801

 MMsINC code: MMs00006284
Type: Neutral
Formula: C8H7NO3
SMILES:   O=C(C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.148 g/mol  logS: -2.48738  SlogP: 1.7974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134508  Sterimol/B1: 2.10309  Sterimol/B2: 2.51229  Sterimol/B3: 3.21531
  Sterimol/B4: 4.42277  Sterimol/L: 11.6079 
 
 Surface and Volume Properties
  Accessible surface: 335.989  Positive charged surface: 140.644  Negative charged surface: 195.345  Volume: 147.125
  Hydrophobic surface: 212.841  Hydrophilic surface: 123.148
 
 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.