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ENAMINE-ZINC06027104

 MMsINC code: MMs01650065
Type: Neutral
Formula: C17H19ClN2O4
SMILES:   Clc1cc([N+](=O)[O-])ccc1N(CCc1cc(OC)c(OC)cc1)C
InChI:   InChI=1/C17H19ClN2O4/c1-19(15-6-5-13(20(21)22)11-14(15)18)9-8-12-4-7-16(23-2)17(10-12)24-3/h4-7,10-11H,8-9H2,1-3H3

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Potential Energy
Epot(MMFF94)=157.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.802 g/mol  logS: -4.76694  SlogP: 3.94427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119761  Sterimol/B1: 2.98683  Sterimol/B2: 3.21654  Sterimol/B3: 6.26764
  Sterimol/B4: 6.5268  Sterimol/L: 17.1839 
 
 Surface and Volume Properties
  Accessible surface: 601.532  Positive charged surface: 366.046  Negative charged surface: 235.486  Volume: 320.125
  Hydrophobic surface: 500.918  Hydrophilic surface: 100.614
 
 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.