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PUBCHEM-ZINC07059604

 MMsINC code: MMs03910835
Type: Neutral
Formula: C29H36N2O6
SMILES:   O1CCCC1CN(C(C(=O)NC1CCCCC1)c1ccc(OC)cc1)C(=O)C1Oc2c(OC1)cccc
2
InChI:   InChI=1/C29H36N2O6/c1-34-22-15-13-20(14-16-22)27(28(32)30-21-8-3-2-4-9-21)31(18-23-10-7-17-35-23)29(33)26-19-36-24-11-5-6-12-25(24)37-26/h5-6,11-16,21,23,26-27H,2-4,7-10,17-19H2,1H3,(H,30,32)/t23-,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.615 g/mol  logS: -5.85807  SlogP: 4.1283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106423  Sterimol/B1: 2.56367  Sterimol/B2: 2.73895  Sterimol/B3: 6.04297
  Sterimol/B4: 13.0276  Sterimol/L: 19.5828 
 
 Surface and Volume Properties
  Accessible surface: 814.952  Positive charged surface: 593.215  Negative charged surface: 221.738  Volume: 489.25
  Hydrophobic surface: 750.397  Hydrophilic surface: 64.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.