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PUBCHEM-ZINC06155384

 MMsINC code: MMs03567248
Type: Neutral
Formula: C16H17ClN2O5
SMILES:   Clc1cc(cc(OCC)c1OCC)\C=C\c1onc(C)c1[N+](=O)[O-]
InChI:   InChI=1/C16H17ClN2O5/c1-4-22-14-9-11(8-12(17)16(14)23-5-2)6-7-13-15(19(20)21)10(3)18-24-13/h6-9H,4-5H2,1-3H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.774 g/mol  logS: -5.02452  SlogP: 4.51242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172551  Sterimol/B1: 2.54909  Sterimol/B2: 2.83715  Sterimol/B3: 3.00112
  Sterimol/B4: 8.94786  Sterimol/L: 17.3574 
 
 Surface and Volume Properties
  Accessible surface: 615.48  Positive charged surface: 312.585  Negative charged surface: 302.895  Volume: 312
  Hydrophobic surface: 456.58  Hydrophilic surface: 158.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.