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ACROSORGANICS-ZINC00157457

 MMsINC code: MMs00005665
Type: Neutral
Formula: C7H7NO3
SMILES:   OCc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.137 g/mol  logS: -1.94613  SlogP: 1.3535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043379  Sterimol/B1: 2.367  Sterimol/B2: 2.54394  Sterimol/B3: 2.75452
  Sterimol/B4: 6.23501  Sterimol/L: 10.6103 
 
 Surface and Volume Properties
  Accessible surface: 326.744  Positive charged surface: 159.001  Negative charged surface: 167.743  Volume: 135.875
  Hydrophobic surface: 179.442  Hydrophilic surface: 147.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.