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ENAMINE-ZINC03618813

 MMsINC code: MMs01525605
Type: Neutral
Formula: C13H15Cl2NO3
SMILES:   Clc1cc(Cl)cc(C(OCC(=O)C(C)(C)C)=O)c1N
InChI:   InChI=1/C13H15Cl2NO3/c1-13(2,3)10(17)6-19-12(18)8-4-7(14)5-9(15)11(8)16/h4-5H,6,16H2,1-3H3

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Potential Energy
Epot(MMFF94)=68.5548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.173 g/mol  logS: -3.90009  SlogP: 3.3476  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0450192  Sterimol/B1: 3.48735  Sterimol/B2: 3.74595  Sterimol/B3: 4.35806
  Sterimol/B4: 5.50559  Sterimol/L: 15.5572 
 
 Surface and Volume Properties
  Accessible surface: 519.8  Positive charged surface: 255.55  Negative charged surface: 264.25  Volume: 265
  Hydrophobic surface: 369.509  Hydrophilic surface: 150.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.