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ENAMINE-ZINC06849540

 MMsINC code: MMs01705372
Type: Neutral
Formula: C20H16ClN3O5
SMILES:   Clc1ccc(nc1)NC(=O)C(OC(=O)c1ccc(NC(=O)c2occc2)cc1)C
InChI:   InChI=1/C20H16ClN3O5/c1-12(18(25)24-17-9-6-14(21)11-22-17)29-20(27)13-4-7-15(8-5-13)23-19(26)16-3-2-10-28-16/h2-12H,1H3,(H,23,26)(H,22,24,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.817 g/mol  logS: -5.59922  SlogP: 3.7643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225082  Sterimol/B1: 2.30011  Sterimol/B2: 2.40739  Sterimol/B3: 4.79214
  Sterimol/B4: 8.20195  Sterimol/L: 22.6803 
 
 Surface and Volume Properties
  Accessible surface: 691.883  Positive charged surface: 353.944  Negative charged surface: 337.94  Volume: 362.625
  Hydrophobic surface: 531.661  Hydrophilic surface: 160.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.