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ACROSORGANICS-ZINC01666914

 MMsINC code: MMs00010443
Type: Neutral
Formula: C8H7NO3
SMILES:   O=C(C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C8H7NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9586 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: 0.0891121  Sterimol/B1: 2.20747  Sterimol/B2: 3.48691  Sterimol/B3: 3.98509
  Sterimol/B4: 5.48262  Sterimol/L: 10.1017 
 
 Surface and Volume Properties
  Accessible surface: 327.764  Positive charged surface: 144.105  Negative charged surface: 183.659  Volume: 145.625
  Hydrophobic surface: 228.532  Hydrophilic surface: 99.232
 
 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.