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ENAMINE-ZINC03258486

 MMsINC code: MMs01335190
Type: Neutral
Formula: C10H7NO6
SMILES:   o1c(ccc1[N+](=O)[O-])C(OCc1occc1)=O
InChI:   InChI=1/C10H7NO6/c12-10(16-6-7-2-1-5-15-7)8-3-4-9(17-8)11(13)14/h1-5H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.167 g/mol  logS: -4.13914  SlogP: 2.4042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431967  Sterimol/B1: 2.99429  Sterimol/B2: 3.50261  Sterimol/B3: 3.93298
  Sterimol/B4: 5.38371  Sterimol/L: 13.8276 
 
 Surface and Volume Properties
  Accessible surface: 442.019  Positive charged surface: 183.364  Negative charged surface: 258.655  Volume: 193.625
  Hydrophobic surface: 267.104  Hydrophilic surface: 174.915
 
 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.