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ANALYTICONDISCOVERY-ZINC03840167

 MMsINC code: MMs00027049
Type: Neutral
Formula: C17H21ClFN3O6
SMILES:   Clc1cc(ccc1F)C(=O)NC1CC(O)(CC(O)C1O)C(=O)NC(C(=O)N)C
InChI:   InChI=1/C17H21ClFN3O6/c1-7(14(20)25)21-16(27)17(28)5-11(13(24)12(23)6-17)22-15(26)8-2-3-10(19)9(18)4-8/h2-4,7,11-13,23-24,28H,5-6H2,1H3,(H2,20,25)(H,21,27)(H,22,26)/t7-,11+,12-,13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.821 g/mol  logS: -3.28338  SlogP: -1.1858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476677  Sterimol/B1: 2.74662  Sterimol/B2: 2.93654  Sterimol/B3: 4.78662
  Sterimol/B4: 8.12554  Sterimol/L: 19.2675 
 
 Surface and Volume Properties
  Accessible surface: 650.249  Positive charged surface: 362.407  Negative charged surface: 287.843  Volume: 349.125
  Hydrophobic surface: 364.109  Hydrophilic surface: 286.14
 
 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.