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CHEMBLOCK-ZINC00033378

 MMsINC code: MMs00486204
Type: Neutral
Formula: C17H23ClN2O2
SMILES:   Clc1cc(C)c(OC(C(=O)NN=C2CCCCCC2)C)cc1
InChI:   InChI=1/C17H23ClN2O2/c1-12-11-14(18)9-10-16(12)22-13(2)17(21)20-19-15-7-5-3-4-6-8-15/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=101.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.836 g/mol  logS: -4.7145  SlogP: 4.24212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574392  Sterimol/B1: 1.969  Sterimol/B2: 2.92721  Sterimol/B3: 4.5443
  Sterimol/B4: 6.82878  Sterimol/L: 17.8163 
 
 Surface and Volume Properties
  Accessible surface: 587.272  Positive charged surface: 345.499  Negative charged surface: 241.773  Volume: 314.125
  Hydrophobic surface: 512.292  Hydrophilic surface: 74.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.