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ACROSORGANICS-ZINC00105234

 MMsINC code: MMs00003995
Type: Neutral
Formula: C6H5NO5
SMILES:   o1c(ccc1[N+](=O)[O-])C(OC)=O
InChI:   InChI=1/C6H5NO5/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.108 g/mol  logS: -2.61967  SlogP: 0.9744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122466  Sterimol/B1: 2.37447  Sterimol/B2: 2.37553  Sterimol/B3: 3.6919
  Sterimol/B4: 4.61949  Sterimol/L: 11.7391 
 
 Surface and Volume Properties
  Accessible surface: 341.299  Positive charged surface: 173.457  Negative charged surface: 167.843  Volume: 135.5
  Hydrophobic surface: 179.84  Hydrophilic surface: 161.459
 
 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.