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IBS-ZINC05428212

 MMsINC code: MMs01946776
Type: Neutral
Formula: C25H23NO5
SMILES:   o1ncc(c1-c1ccc(OCc2ccccc2C)cc1O)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C25H23NO5/c1-16-6-4-5-7-18(16)15-30-19-9-10-20(22(27)13-19)25-21(14-26-31-25)17-8-11-23(28-2)24(12-17)29-3/h4-14,27H,15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.461 g/mol  logS: -6.8838  SlogP: 5.88522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106481  Sterimol/B1: 2.77949  Sterimol/B2: 4.0812  Sterimol/B3: 6.32527
  Sterimol/B4: 8.73099  Sterimol/L: 17.8745 
 
 Surface and Volume Properties
  Accessible surface: 713.164  Positive charged surface: 478.692  Negative charged surface: 234.472  Volume: 401.75
  Hydrophobic surface: 619.992  Hydrophilic surface: 93.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.