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AURORAFEINCHEMIE-ZINC04000251

 MMsINC code: MMs00460515
Type: Ionized
Formula: C20H25ClN3O4-
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C20H26ClN3O4/c1-10(2)16(19(26)23-17(11(3)4)20(27)28)22-18(25)15-9-12-8-13(21)6-7-14(12)24(15)5/h6-11,16-17H,1-5H3,(H,22,25)(H,23,26)(H,27,28)/p-1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -4.49249  SlogP: 1.836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930887  Sterimol/B1: 2.44324  Sterimol/B2: 4.12228  Sterimol/B3: 4.25843
  Sterimol/B4: 9.57892  Sterimol/L: 18.0499 
 
 Surface and Volume Properties
  Accessible surface: 675.959  Positive charged surface: 372.911  Negative charged surface: 297.93  Volume: 384
  Hydrophobic surface: 486.649  Hydrophilic surface: 189.31
 
 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:


MMs00460514
AURORAFEINCHEMIE-ZINC04000251