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ENAMINE-ZINC04825336

 MMsINC code: MMs01553466
Type: Neutral
Formula: C18H16ClN3O3
SMILES:   Clc1cc(ccc1)C(NC(=O)COC(=O)c1n[nH]c2c1cccc2)C
InChI:   InChI=1/C18H16ClN3O3/c1-11(12-5-4-6-13(19)9-12)20-16(23)10-25-18(24)17-14-7-2-3-8-15(14)21-22-17/h2-9,11H,10H2,1H3,(H,20,23)(H,21,22)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.797 g/mol  logS: -5.20422  SlogP: 3.346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293799  Sterimol/B1: 2.21818  Sterimol/B2: 2.57881  Sterimol/B3: 5.22513
  Sterimol/B4: 7.02268  Sterimol/L: 19.699 
 
 Surface and Volume Properties
  Accessible surface: 625.925  Positive charged surface: 319.431  Negative charged surface: 301.221  Volume: 321.5
  Hydrophobic surface: 460.019  Hydrophilic surface: 165.906
 
 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.