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PUBCHEM-ZINC06625408

 MMsINC code: MMs03827715
Type: Neutral
Formula: C16H19ClN2O3
SMILES:   Clc1ccc(OCC(O)CN(C)c2nc(OC)ccc2)cc1
InChI:   InChI=1/C16H19ClN2O3/c1-19(15-4-3-5-16(18-15)21-2)10-13(20)11-22-14-8-6-12(17)7-9-14/h3-9,13,20H,10-11H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=76.0704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.792 g/mol  logS: -3.10352  SlogP: 2.6197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670698  Sterimol/B1: 2.01821  Sterimol/B2: 3.41911  Sterimol/B3: 4.25127
  Sterimol/B4: 8.75381  Sterimol/L: 17.8911 
 
 Surface and Volume Properties
  Accessible surface: 569.028  Positive charged surface: 353.002  Negative charged surface: 216.026  Volume: 303.75
  Hydrophobic surface: 509.806  Hydrophilic surface: 59.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.