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VITASM-ZINC04748623

MMsINC code: MMs03964608

Type: Neutral
Formula: C17H18FN3O4
SMILES:   Fc1cc(N2CCCC2)ccc1\C=C\1/NC(=O)N(CC(OC)=O)C/1=O
InChI:   InChI=1/C17H18FN3O4/c1-25-15(22)10-21-16(23)14(19-17(21)24)8-11-4-5-12(9-13(11)18)20-6-2-3-7-20/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,19,24)/b14-8+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.346 g/mol  logS: -3.5567  SlogP: 1.4916  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0368633  Sterimol/B1: 2.27115  Sterimol/B2: 2.69209  Sterimol/B3: 3.86675
  Sterimol/B4: 8.55413  Sterimol/L: 16.1362 
 
 Surface and Volume Properties
  Accessible surface: 579.358  Positive charged surface: 405.11  Negative charged surface: 174.248  Volume: 306.875
  Hydrophobic surface: 426.82  Hydrophilic surface: 152.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.