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ENAMINE-ZINC03899073

 MMsINC code: MMs01530186
Type: Neutral
Formula: C13H17ClN2O2
SMILES:   Clc1cc(C)c(OCC(=O)N\N=C(/CC)\C)cc1
InChI:   InChI=1/C13H17ClN2O2/c1-4-10(3)15-16-13(17)8-18-12-6-5-11(14)7-9(12)2/h5-7H,4,8H2,1-3H3,(H,16,17)/b15-10+

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Potential Energy
Epot(MMFF94)=77.7583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.744 g/mol  logS: -3.25712  SlogP: 2.92932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019699  Sterimol/B1: 2.34096  Sterimol/B2: 3.6201  Sterimol/B3: 3.70416
  Sterimol/B4: 5.07436  Sterimol/L: 17.7742 
 
 Surface and Volume Properties
  Accessible surface: 538.124  Positive charged surface: 303.967  Negative charged surface: 234.157  Volume: 257.375
  Hydrophobic surface: 445.882  Hydrophilic surface: 92.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.