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CHEMBRIDGE-ZINC00692659

 MMsINC code: MMs00640764
Type: Neutral
Formula: C21H19ClN2O4
SMILES:   Clc1ccc(cc1)CC(=O)Nc1cc2c(cc1)C(=O)N(CC1OCCC1)C2=O
InChI:   InChI=1/C21H19ClN2O4/c22-14-5-3-13(4-6-14)10-19(25)23-15-7-8-17-18(11-15)21(27)24(20(17)26)12-16-2-1-9-28-16/h3-8,11,16H,1-2,9-10,12H2,(H,23,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=80.2035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.846 g/mol  logS: -5.3955  SlogP: 3.29617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061962  Sterimol/B1: 2.629  Sterimol/B2: 5.0214  Sterimol/B3: 5.47089
  Sterimol/B4: 6.59923  Sterimol/L: 18.2727 
 
 Surface and Volume Properties
  Accessible surface: 671.428  Positive charged surface: 400.849  Negative charged surface: 270.579  Volume: 356.5
  Hydrophobic surface: 553.685  Hydrophilic surface: 117.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.