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ANALYTICONDISCOVERY-ZINC03838732

 MMsINC code: MMs00026139
Type: Neutral
Formula: C16H20FN3O6
SMILES:   Fc1cc(ccc1)C(=O)NC1CC(O)(CC(O)C1O)C(=O)NCC(=O)N
InChI:   InChI=1/C16H20FN3O6/c17-9-3-1-2-8(4-9)14(24)20-10-5-16(26,6-11(21)13(10)23)15(25)19-7-12(18)22/h1-4,10-11,13,21,23,26H,5-7H2,(H2,18,22)(H,19,25)(H,20,24)/t10-,11+,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.349 g/mol  logS: -2.22188  SlogP: -2.2277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501884  Sterimol/B1: 2.48916  Sterimol/B2: 3.81077  Sterimol/B3: 4.17171
  Sterimol/B4: 6.1799  Sterimol/L: 18.9368 
 
 Surface and Volume Properties
  Accessible surface: 602.233  Positive charged surface: 372.362  Negative charged surface: 229.871  Volume: 313.75
  Hydrophobic surface: 315.245  Hydrophilic surface: 286.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.