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CHEMBRIDGE-ZINC02991268

 MMsINC code: MMs00747204
Type: Neutral
Formula: C17H18ClNO6
SMILES:   Clc1cc([N+](=O)[O-])ccc1OCCOCCOc1ccccc1OC
InChI:   InChI=1/C17H18ClNO6/c1-22-16-4-2-3-5-17(16)25-11-9-23-8-10-24-15-7-6-13(19(20)21)12-14(15)18/h2-7,12H,8-11H2,1H3

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Potential Energy
Epot(MMFF94)=115.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.785 g/mol  logS: -4.99752  SlogP: 3.7312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126482  Sterimol/B1: 2.29344  Sterimol/B2: 2.42688  Sterimol/B3: 6.82878
  Sterimol/B4: 7.81944  Sterimol/L: 17.2556 
 
 Surface and Volume Properties
  Accessible surface: 654.312  Positive charged surface: 384.209  Negative charged surface: 270.103  Volume: 326.625
  Hydrophobic surface: 553.816  Hydrophilic surface: 100.496
 
 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.