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ENAMINE-ZINC03253304

 MMsINC code: MMs01331985
Type: Neutral
Formula: C29H29NO5
SMILES:   o1c2c(cc(OCC(O)CN3CCc4c(C3)cccc4)cc2)c(C(OCC)=O)c1-c1ccccc1
InChI:   InChI=1/C29H29NO5/c1-2-33-29(32)27-25-16-24(12-13-26(25)35-28(27)21-9-4-3-5-10-21)34-19-23(31)18-30-15-14-20-8-6-7-11-22(20)17-30/h3-13,16,23,31H,2,14-15,17-19H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.553 g/mol  logS: -7.63183  SlogP: 5.34087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186862  Sterimol/B1: 2.44474  Sterimol/B2: 2.63429  Sterimol/B3: 4.30592
  Sterimol/B4: 9.79695  Sterimol/L: 23.7926 
 
 Surface and Volume Properties
  Accessible surface: 812.865  Positive charged surface: 508.983  Negative charged surface: 298.913  Volume: 462.625
  Hydrophobic surface: 700.469  Hydrophilic surface: 112.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs01331986
ENAMINE-ZINC03253304