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CHEMDIV-ZINC04175730

 MMsINC code: MMs00930734
Type: Neutral
Formula: C20H19ClN2O4
SMILES:   Clc1ccc(cc1)C1N(N=C(C1)c1ccc(OC)cc1)C(=O)CCC(O)=O
InChI:   InChI=1/C20H19ClN2O4/c1-27-16-8-4-13(5-9-16)17-12-18(14-2-6-15(21)7-3-14)23(22-17)19(24)10-11-20(25)26/h2-9,18H,10-12H2,1H3,(H,25,26)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=80.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.835 g/mol  logS: -4.30607  SlogP: 3.9866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754298  Sterimol/B1: 4.03799  Sterimol/B2: 4.09973  Sterimol/B3: 6.47458
  Sterimol/B4: 7.57398  Sterimol/L: 16.8818 
 
 Surface and Volume Properties
  Accessible surface: 657.873  Positive charged surface: 387.907  Negative charged surface: 269.967  Volume: 352.375
  Hydrophobic surface: 514.608  Hydrophilic surface: 143.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00930735
CHEMDIV-ZINC04175730