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ENAMINE-ZINC05211663

 MMsINC code: MMs01597910
Type: Neutral
Formula: C17H19ClN2O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)C(C)(C)C)=O)-c1ccccc1
InChI:   InChI=1/C17H19ClN2O3/c1-11-14(16(22)23-10-13(21)17(2,3)4)15(18)20(19-11)12-8-6-5-7-9-12/h5-9H,10H2,1-4H3

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Potential Energy
Epot(MMFF94)=89.1993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.803 g/mol  logS: -4.22348  SlogP: 3.60612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0417062  Sterimol/B1: 2.30169  Sterimol/B2: 3.24495  Sterimol/B3: 4.29792
  Sterimol/B4: 8.10235  Sterimol/L: 17.5159 
 
 Surface and Volume Properties
  Accessible surface: 596.519  Positive charged surface: 308.629  Negative charged surface: 287.889  Volume: 314.75
  Hydrophobic surface: 472.863  Hydrophilic surface: 123.656
 
 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.