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IBS-ZINC02291593

 MMsINC code: MMs01825168
Type: Neutral
Formula: C25H27NO5
SMILES:   O(C)c1ccccc1C(=O)NC(c1cc(OC)c(OC)cc1)c1ccc(OCC)cc1
InChI:   InChI=1/C25H27NO5/c1-5-31-19-13-10-17(11-14-19)24(18-12-15-22(29-3)23(16-18)30-4)26-25(27)20-8-6-7-9-21(20)28-2/h6-16,24H,5H2,1-4H3,(H,26,27)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -5.59554  SlogP: 4.726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210522  Sterimol/B1: 3.42674  Sterimol/B2: 4.58386  Sterimol/B3: 4.98278
  Sterimol/B4: 10.3664  Sterimol/L: 17.7172 
 
 Surface and Volume Properties
  Accessible surface: 751.365  Positive charged surface: 545.694  Negative charged surface: 205.671  Volume: 414.375
  Hydrophobic surface: 677.794  Hydrophilic surface: 73.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.