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ENAMINE-ZINC05211661

 MMsINC code: MMs01597908
Type: Neutral
Formula: C18H15ClN2O2
SMILES:   Clc1n(nc(C)c1C(OCc1ccccc1)=O)-c1ccccc1
InChI:   InChI=1/C18H15ClN2O2/c1-13-16(18(22)23-12-14-8-4-2-5-9-14)17(19)21(20-13)15-10-6-3-7-11-15/h2-11H,12H2,1H3

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Potential Energy
Epot(MMFF94)=85.5996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.783 g/mol  logS: -5.04736  SlogP: 4.45752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557074  Sterimol/B1: 2.28372  Sterimol/B2: 2.85625  Sterimol/B3: 4.71815
  Sterimol/B4: 8.1521  Sterimol/L: 16.8668 
 
 Surface and Volume Properties
  Accessible surface: 584.049  Positive charged surface: 284.77  Negative charged surface: 299.28  Volume: 308.125
  Hydrophobic surface: 536.943  Hydrophilic surface: 47.106
 
 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.