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AURORAFEINCHEMIE-ZINC03273406

 MMsINC code: MMs00455842
Type: Neutral
Formula: C21H23ClN2O4
SMILES:   Clc1cccc(NC(=O)COC(=O)C(NC(=O)c2ccccc2)C(C)C)c1C
InChI:   InChI=1/C21H23ClN2O4/c1-13(2)19(24-20(26)15-8-5-4-6-9-15)21(27)28-12-18(25)23-17-11-7-10-16(22)14(17)3/h4-11,13,19H,12H2,1-3H3,(H,23,25)(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.878 g/mol  logS: -5.56112  SlogP: 3.58472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435544  Sterimol/B1: 2.51117  Sterimol/B2: 3.91278  Sterimol/B3: 3.9305
  Sterimol/B4: 6.86013  Sterimol/L: 21.3551 
 
 Surface and Volume Properties
  Accessible surface: 685.671  Positive charged surface: 372.905  Negative charged surface: 312.766  Volume: 376.125
  Hydrophobic surface: 558.1  Hydrophilic surface: 127.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.