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PUBCHEM-ZINC00339723

 MMsINC code: MMs02658956
Type: Neutral
Formula: C9H11NO5
SMILES:   O(C)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChI:   InChI=1/C9H11NO5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.189 g/mol  logS: -2.32625  SlogP: 1.6206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309017  Sterimol/B1: 2.37754  Sterimol/B2: 2.38282  Sterimol/B3: 5.07055
  Sterimol/B4: 6.15519  Sterimol/L: 11.679 
 
 Surface and Volume Properties
  Accessible surface: 408.956  Positive charged surface: 296.745  Negative charged surface: 112.211  Volume: 186.25
  Hydrophobic surface: 309.958  Hydrophilic surface: 98.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.