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IFLAB-ZINC04852857

MMsINC code: MMs02065972

Type: Neutral
Formula: C19H17FN2O4
SMILES:   Fc1ccc(N2C3(Oc4c(cc(cc4)C(OC)=O)C(NC2=O)C3)C)cc1
InChI:   InChI=1/C19H17FN2O4/c1-19-10-15(14-9-11(17(23)25-2)3-8-16(14)26-19)21-18(24)22(19)13-6-4-12(20)5-7-13/h3-9,15H,10H2,1-2H3,(H,21,24)/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.9329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.353 g/mol  logS: -4.69981  SlogP: 3.4774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999926  Sterimol/B1: 2.40468  Sterimol/B2: 3.35255  Sterimol/B3: 6.13391
  Sterimol/B4: 6.44458  Sterimol/L: 16.729 
 
 Surface and Volume Properties
  Accessible surface: 564.668  Positive charged surface: 351.99  Negative charged surface: 212.677  Volume: 316.125
  Hydrophobic surface: 446.038  Hydrophilic surface: 118.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.