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ASINEX-ZINC00890338

 MMsINC code: MMs00209286
Type: Neutral
Formula: C21H21ClN2O5
SMILES:   Clc1ccccc1C1N(N=C(C1)c1cc(OC)c(OC)cc1)C(=O)CCC(O)=O
InChI:   InChI=1/C21H21ClN2O5/c1-28-18-8-7-13(11-19(18)29-2)16-12-17(14-5-3-4-6-15(14)22)24(23-16)20(25)9-10-21(26)27/h3-8,11,17H,9-10,12H2,1-2H3,(H,26,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=99.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.861 g/mol  logS: -4.35645  SlogP: 3.9952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768908  Sterimol/B1: 4.27095  Sterimol/B2: 4.36021  Sterimol/B3: 5.90511
  Sterimol/B4: 8.04647  Sterimol/L: 16.3016 
 
 Surface and Volume Properties
  Accessible surface: 690.646  Positive charged surface: 444.385  Negative charged surface: 246.262  Volume: 377.5
  Hydrophobic surface: 539.222  Hydrophilic surface: 151.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00209287
ASINEX-ZINC00890338