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CHEMBRIDGE-ZINC04810106

 MMsINC code: MMs00788668
Type: Tautomer
Formula: C18H21FN2O4
SMILES:   Fc1cc(ccc1)C1C2C(=NNC2=O)CC(O)(C)C1C(OC(C)C)=O
InChI:   InChI=1/C18H21FN2O4/c1-9(2)25-17(23)15-13(10-5-4-6-11(19)7-10)14-12(8-18(15,3)24)20-21-16(14)22/h4-7,9,13-15,24H,8H2,1-3H3,(H,21,22)/t13-,14-,15-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=158.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.374 g/mol  logS: -3.17988  SlogP: 1.7338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224373  Sterimol/B1: 4.00481  Sterimol/B2: 4.05599  Sterimol/B3: 4.90478
  Sterimol/B4: 4.93946  Sterimol/L: 14.3239 
 
 Surface and Volume Properties
  Accessible surface: 537.542  Positive charged surface: 327.188  Negative charged surface: 210.355  Volume: 310.25
  Hydrophobic surface: 354.52  Hydrophilic surface: 183.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00788667
CHEMBRIDGE-ZINC04810106