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ENAMINE-ZINC03519133

 MMsINC code: MMs01487853
Type: Neutral
Formula: C17H14ClN3O3
SMILES:   Clc1cc(NC(=O)C(OC(=O)c2[nH]nc3c2cccc3)C)ccc1
InChI:   InChI=1/C17H14ClN3O3/c1-10(16(22)19-12-6-4-5-11(18)9-12)24-17(23)15-13-7-2-3-8-14(13)20-21-15/h2-10H,1H3,(H,19,22)(H,20,21)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2232 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: 0.0313101  Sterimol/B1: 2.13949  Sterimol/B2: 2.46023  Sterimol/B3: 4.2749
  Sterimol/B4: 6.65741  Sterimol/L: 19.6079 
 
 Surface and Volume Properties
  Accessible surface: 591.243  Positive charged surface: 288.018  Negative charged surface: 297.722  Volume: 302
  Hydrophobic surface: 430.752  Hydrophilic surface: 160.491
 
 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.