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MAYBRIDGE-ZINC04389117

 MMsINC code: MMs02173397
Type: Neutral
Formula: C20H17FN2O4
SMILES:   Fc1cc(c2OCOCc2c1)C(=O)NCc1c(noc1C)-c1ccccc1
InChI:   InChI=1/C20H17FN2O4/c1-12-17(18(23-27-12)13-5-3-2-4-6-13)9-22-20(24)16-8-15(21)7-14-10-25-11-26-19(14)16/h2-8H,9-11H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.364 g/mol  logS: -4.96973  SlogP: 4.11842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124949  Sterimol/B1: 2.23564  Sterimol/B2: 4.29313  Sterimol/B3: 5.5446
  Sterimol/B4: 10.0424  Sterimol/L: 15.5848 
 
 Surface and Volume Properties
  Accessible surface: 601.893  Positive charged surface: 342.762  Negative charged surface: 259.132  Volume: 329.25
  Hydrophobic surface: 489.436  Hydrophilic surface: 112.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.