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ENAMINE-ZINC03573286

 MMsINC code: MMs01514758
Type: Neutral
Formula: C18H20Cl2N2O3
SMILES:   Clc1ccccc1Cn1nc(C)c(C(OCC(=O)C(C)(C)C)=O)c1Cl
InChI:   InChI=1/C18H20Cl2N2O3/c1-11-15(17(24)25-10-14(23)18(2,3)4)16(20)22(21-11)9-12-7-5-6-8-13(12)19/h5-8H,9-10H2,1-4H3

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Potential Energy
Epot(MMFF94)=77.7143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.275 g/mol  logS: -4.90181  SlogP: 4.58502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0554457  Sterimol/B1: 2.16695  Sterimol/B2: 3.08793  Sterimol/B3: 4.34234
  Sterimol/B4: 7.54897  Sterimol/L: 18.1202 
 
 Surface and Volume Properties
  Accessible surface: 641.932  Positive charged surface: 328.338  Negative charged surface: 313.594  Volume: 348.625
  Hydrophobic surface: 511.925  Hydrophilic surface: 130.007
 
 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.