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CHEMBRIDGE-ZINC02991266

 MMsINC code: MMs00747202
Type: Neutral
Formula: C17H18ClNO5
SMILES:   Clc1cc([N+](=O)[O-])ccc1OCCCOc1ccccc1OCC
InChI:   InChI=1/C17H18ClNO5/c1-2-22-16-6-3-4-7-17(16)24-11-5-10-23-15-9-8-13(19(20)21)12-14(15)18/h3-4,6-9,12H,2,5,10-11H2,1H3

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Potential Energy
Epot(MMFF94)=96.7473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.786 g/mol  logS: -5.38386  SlogP: 4.4948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00771162  Sterimol/B1: 2.3778  Sterimol/B2: 2.38056  Sterimol/B3: 2.50415
  Sterimol/B4: 8.5509  Sterimol/L: 19.3656 
 
 Surface and Volume Properties
  Accessible surface: 631.762  Positive charged surface: 338.228  Negative charged surface: 293.533  Volume: 318.75
  Hydrophobic surface: 515.273  Hydrophilic surface: 116.489
 
 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.