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AURORAFEINCHEMIE-ZINC03957489

 MMsINC code: MMs00458999
Type: Ionized
Formula: C20H19Cl2N2O4-
SMILES:   Clc1ccc(cc1)C(=O)NC(CCCCNC(=O)c1ccc(Cl)cc1)C(=O)[O-]
InChI:   InChI=1/C20H20Cl2N2O4/c21-15-8-4-13(5-9-15)18(25)23-12-2-1-3-17(20(27)28)24-19(26)14-6-10-16(22)11-7-14/h4-11,17H,1-3,12H2,(H,23,25)(H,24,26)(H,27,28)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.288 g/mol  logS: -5.80166  SlogP: 2.442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476909  Sterimol/B1: 3.43975  Sterimol/B2: 3.84439  Sterimol/B3: 4.06747
  Sterimol/B4: 8.53669  Sterimol/L: 21.9332 
 
 Surface and Volume Properties
  Accessible surface: 707.038  Positive charged surface: 323.522  Negative charged surface: 383.516  Volume: 376.75
  Hydrophobic surface: 546.548  Hydrophilic surface: 160.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00458998
AURORAFEINCHEMIE-ZINC03957489