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IBS-ZINC05499202

 MMsINC code: MMs01953769
Type: Neutral
Formula: C26H28FNO3
SMILES:   Fc1ccc(cc1)C(CC(=O)NCc1ccc(OC(C)C)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C26H28FNO3/c1-18(2)31-24-12-4-19(5-13-24)17-28-26(29)16-25(20-6-10-22(27)11-7-20)21-8-14-23(30-3)15-9-21/h4-15,18,25H,16-17H2,1-3H3,(H,28,29)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.512 g/mol  logS: -5.93492  SlogP: 5.7263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660194  Sterimol/B1: 3.48681  Sterimol/B2: 5.34925  Sterimol/B3: 5.71066
  Sterimol/B4: 7.03822  Sterimol/L: 19.9955 
 
 Surface and Volume Properties
  Accessible surface: 753.704  Positive charged surface: 487.503  Negative charged surface: 266.201  Volume: 420.625
  Hydrophobic surface: 656.286  Hydrophilic surface: 97.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.