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IBS-ZINC05451327

 MMsINC code: MMs01948076
Type: Neutral
Formula: C25H23NO4
SMILES:   o1nc(C)c(c1-c1ccc(OCc2ccccc2C)cc1O)-c1ccc(OC)cc1
InChI:   InChI=1/C25H23NO4/c1-16-6-4-5-7-19(16)15-29-21-12-13-22(23(27)14-21)25-24(17(2)26-30-25)18-8-10-20(28-3)11-9-18/h4-14,27H,15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -7.14681  SlogP: 6.18504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308403  Sterimol/B1: 3.49519  Sterimol/B2: 3.60624  Sterimol/B3: 5.16154
  Sterimol/B4: 8.5383  Sterimol/L: 18.6055 
 
 Surface and Volume Properties
  Accessible surface: 687.494  Positive charged surface: 431.077  Negative charged surface: 256.417  Volume: 388.25
  Hydrophobic surface: 605.751  Hydrophilic surface: 81.743
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.