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AURORAFEINCHEMIE-ZINC04000218

 MMsINC code: MMs00460485
Type: Ionized
Formula: C18H21ClN3O4-
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C18H22ClN3O4/c1-9(2)15(17(24)20-10(3)18(25)26)21-16(23)14-8-11-7-12(19)5-6-13(11)22(14)4/h5-10,15H,1-4H3,(H,20,24)(H,21,23)(H,25,26)/p-1/t10-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.836 g/mol  logS: -4.08895  SlogP: 1.1999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826711  Sterimol/B1: 2.33077  Sterimol/B2: 4.02644  Sterimol/B3: 4.26319
  Sterimol/B4: 8.65058  Sterimol/L: 18.167 
 
 Surface and Volume Properties
  Accessible surface: 640.234  Positive charged surface: 336.744  Negative charged surface: 297.79  Volume: 348.5
  Hydrophobic surface: 448.579  Hydrophilic surface: 191.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00460484
AURORAFEINCHEMIE-ZINC04000218