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CHEMBRIDGE-ZINC02985432

 MMsINC code: MMs00745909
Type: Neutral
Formula: C17H18ClNO6
SMILES:   Clc1cc([N+](=O)[O-])ccc1OCCCOc1c(OC)cccc1OC
InChI:   InChI=1/C17H18ClNO6/c1-22-15-5-3-6-16(23-2)17(15)25-10-4-9-24-14-8-7-12(19(20)21)11-13(14)18/h3,5-8,11H,4,9-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=115.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.785 g/mol  logS: -5.10703  SlogP: 4.1133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596009  Sterimol/B1: 2.3515  Sterimol/B2: 4.35893  Sterimol/B3: 5.10197
  Sterimol/B4: 9.50747  Sterimol/L: 18.7231 
 
 Surface and Volume Properties
  Accessible surface: 641.501  Positive charged surface: 385.216  Negative charged surface: 256.286  Volume: 324.625
  Hydrophobic surface: 540.97  Hydrophilic surface: 100.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.