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CHEMBRIDGE-ZINC00075337

 MMsINC code: MMs00586300
Type: Neutral
Formula: C10H11NO4
SMILES:   O1CCCOC1c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H11NO4/c12-11(13)9-4-2-8(3-5-9)10-14-6-1-7-15-10/h2-5,10H,1,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -2.66529  SlogP: 2.1258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047204  Sterimol/B1: 2.44376  Sterimol/B2: 2.63905  Sterimol/B3: 3.38058
  Sterimol/B4: 4.89768  Sterimol/L: 13.3631 
 
 Surface and Volume Properties
  Accessible surface: 401.727  Positive charged surface: 237.691  Negative charged surface: 164.036  Volume: 185.625
  Hydrophobic surface: 307.716  Hydrophilic surface: 94.011
 
 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.