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ENAMINE-ZINC03535847

 MMsINC code: MMs01496053
Type: Neutral
Formula: C17H14ClN3O3
SMILES:   Clc1ccc(NC(=O)C(OC(=O)c2[nH]nc3c2cccc3)C)cc1
InChI:   InChI=1/C17H14ClN3O3/c1-10(16(22)19-12-8-6-11(18)7-9-12)24-17(23)15-13-4-2-3-5-14(13)20-21-15/h2-10H,1H3,(H,19,22)(H,20,21)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.77 g/mol  logS: -5.26018  SlogP: 3.4003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489611  Sterimol/B1: 2.20056  Sterimol/B2: 2.32301  Sterimol/B3: 5.31101
  Sterimol/B4: 5.98928  Sterimol/L: 19.4824 
 
 Surface and Volume Properties
  Accessible surface: 591.562  Positive charged surface: 289.266  Negative charged surface: 296.543  Volume: 302
  Hydrophobic surface: 432.218  Hydrophilic surface: 159.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.