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PUBCHEM-ZINC05996653

 MMsINC code: MMs03480680
Type: Neutral
Formula: C7H7NO4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\OC
InChI:   InChI=1/C7H7NO4/c1-11-5-4-6-2-3-7(12-6)8(9)10/h2-5H,1H3/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.136 g/mol  logS: -2.50493  SlogP: 1.8049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00996129  Sterimol/B1: 2.3749  Sterimol/B2: 2.37549  Sterimol/B3: 4.20172
  Sterimol/B4: 4.72163  Sterimol/L: 12.7672 
 
 Surface and Volume Properties
  Accessible surface: 367.366  Positive charged surface: 192.31  Negative charged surface: 175.056  Volume: 147.5
  Hydrophobic surface: 245.456  Hydrophilic surface: 121.91
 
 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.