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ANALYTICONDISCOVERY-ZINC03840197

 MMsINC code: MMs00027073
Type: Neutral
Formula: C19H23ClFN3O6
SMILES:   Clc1cc(ccc1F)C(=O)NC1CC(O)(CC(O)C1O)C(=O)NC1CCCNC1=O
InChI:   InChI=1/C19H23ClFN3O6/c20-10-6-9(3-4-11(10)21)16(27)23-13-7-19(30,8-14(25)15(13)26)18(29)24-12-2-1-5-22-17(12)28/h3-4,6,12-15,25-26,30H,1-2,5,7-8H2,(H,22,28)(H,23,27)(H,24,29)/t12-,13-,14+,15+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.859 g/mol  logS: -3.40256  SlogP: -0.781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446861  Sterimol/B1: 2.31774  Sterimol/B2: 4.90603  Sterimol/B3: 5.53339
  Sterimol/B4: 6.53704  Sterimol/L: 19.406 
 
 Surface and Volume Properties
  Accessible surface: 673.681  Positive charged surface: 408.833  Negative charged surface: 264.848  Volume: 373
  Hydrophobic surface: 448.451  Hydrophilic surface: 225.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.