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IBS-ZINC05164380

 MMsINC code: MMs01926742
Type: Neutral
Formula: C25H27NO5
SMILES:   O1C=C(C(=O)c2c1c(CN1C(CCCC1C)C)c(O)cc2)c1cc2OCCOc2cc1
InChI:   InChI=1/C25H27NO5/c1-15-4-3-5-16(2)26(15)13-19-21(27)8-7-18-24(28)20(14-31-25(18)19)17-6-9-22-23(12-17)30-11-10-29-22/h6-9,12,14-16,27H,3-5,10-11,13H2,1-2H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -5.42695  SlogP: 4.8089  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0492555  Sterimol/B1: 2.39598  Sterimol/B2: 3.1104  Sterimol/B3: 4.70855
  Sterimol/B4: 8.13876  Sterimol/L: 18.5372 
 
 Surface and Volume Properties
  Accessible surface: 665.607  Positive charged surface: 459.379  Negative charged surface: 206.227  Volume: 399.5
  Hydrophobic surface: 545.089  Hydrophilic surface: 120.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01926743
IBS-ZINC05164380