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IBS-ZINC05176997

 MMsINC code: MMs01927483
Type: Neutral
Formula: C24H21FN2O4
SMILES:   Fc1ccccc1COc1cc(O)c(cc1)-c1n[nH]c(C)c1Oc1ccccc1OC
InChI:   InChI=1/C24H21FN2O4/c1-15-24(31-22-10-6-5-9-21(22)29-2)23(27-26-15)18-12-11-17(13-20(18)28)30-14-16-7-3-4-8-19(16)25/h3-13,28H,14H2,1-2H3,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.44 g/mol  logS: -6.11389  SlogP: 5.87612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668684  Sterimol/B1: 3.21159  Sterimol/B2: 4.79684  Sterimol/B3: 5.83616
  Sterimol/B4: 7.45012  Sterimol/L: 18.5324 
 
 Surface and Volume Properties
  Accessible surface: 701.624  Positive charged surface: 430.105  Negative charged surface: 271.519  Volume: 389
  Hydrophobic surface: 590.948  Hydrophilic surface: 110.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.