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ENAMINE-ZINC05211573

 MMsINC code: MMs01597855
Type: Neutral
Formula: C16H18ClN3O4
SMILES:   Clc1n(nc(C)c1C(OCC(=O)NCCOC)=O)-c1ccccc1
InChI:   InChI=1/C16H18ClN3O4/c1-11-14(16(22)24-10-13(21)18-8-9-23-2)15(17)20(19-11)12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=87.1115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.79 g/mol  logS: -3.59467  SlogP: 1.75352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304457  Sterimol/B1: 2.23211  Sterimol/B2: 3.21533  Sterimol/B3: 4.23409
  Sterimol/B4: 8.5013  Sterimol/L: 20.0953 
 
 Surface and Volume Properties
  Accessible surface: 634.673  Positive charged surface: 389.216  Negative charged surface: 245.457  Volume: 318.375
  Hydrophobic surface: 533.204  Hydrophilic surface: 101.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.