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ENAMINE-ZINC03317834

 MMsINC code: MMs01368167
Type: Neutral
Formula: C14H13Cl2NO3
SMILES:   Clc1cccc(Cl)c1CC(OCc1c(noc1C)C)=O
InChI:   InChI=1/C14H13Cl2NO3/c1-8-11(9(2)20-17-8)7-19-14(18)6-10-12(15)4-3-5-13(10)16/h3-5H,6-7H2,1-2H3

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Potential Energy
Epot(MMFF94)=50.4035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.168 g/mol  logS: -4.33769  SlogP: 4.15051  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0466103  Sterimol/B1: 2.20855  Sterimol/B2: 2.77964  Sterimol/B3: 3.33969
  Sterimol/B4: 7.28307  Sterimol/L: 14.9722 
 
 Surface and Volume Properties
  Accessible surface: 527.201  Positive charged surface: 236.765  Negative charged surface: 290.436  Volume: 272.125
  Hydrophobic surface: 473.727  Hydrophilic surface: 53.474
 
 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.