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IBS-ZINC05452066

 MMsINC code: MMs01948815
Type: Neutral
Formula: C24H21FN2O4
SMILES:   Fc1ccccc1COc1cc(O)c(cc1)-c1n[nH]c(C)c1Oc1cc(OC)ccc1
InChI:   InChI=1/C24H21FN2O4/c1-15-24(31-19-8-5-7-17(12-19)29-2)23(27-26-15)20-11-10-18(13-22(20)28)30-14-16-6-3-4-9-21(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)=128.916 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: 0.0489077  Sterimol/B1: 2.51255  Sterimol/B2: 4.35331  Sterimol/B3: 5.26583
  Sterimol/B4: 9.66315  Sterimol/L: 18.401 
 
 Surface and Volume Properties
  Accessible surface: 704.804  Positive charged surface: 435.333  Negative charged surface: 269.471  Volume: 389.375
  Hydrophobic surface: 590.504  Hydrophilic surface: 114.3
 
 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.