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ANALYTICONDISCOVERY-ZINC03840170

 MMsINC code: MMs00027052
Type: Neutral
Formula: C19H25ClFN3O6
SMILES:   Clc1cc(ccc1F)C(=O)NC1CC(O)(CC(O)C1O)C(=O)NC(C(C)C)C(=O)N
InChI:   InChI=1/C19H25ClFN3O6/c1-8(2)14(16(22)27)24-18(29)19(30)6-12(15(26)13(25)7-19)23-17(28)9-3-4-11(21)10(20)5-9/h3-5,8,12-15,25-26,30H,6-7H2,1-2H3,(H2,22,27)(H,23,28)(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)=107.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.875 g/mol  logS: -3.68692  SlogP: -0.5497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634349  Sterimol/B1: 1.969  Sterimol/B2: 3.53165  Sterimol/B3: 6.12792
  Sterimol/B4: 7.82406  Sterimol/L: 19.0288 
 
 Surface and Volume Properties
  Accessible surface: 681.939  Positive charged surface: 392.183  Negative charged surface: 289.756  Volume: 380.25
  Hydrophobic surface: 400.484  Hydrophilic surface: 281.455
 
 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.