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NCID-ZINC05955217

 MMsINC code: MMs02513022
Type: Neutral
Formula: C29H39NO5
SMILES:   O1c2c(cc3OCOc3c2)C(C(C)C1N1CCOCC1)c1cc(C(C)(C)C)c(O)c(c1)C(C
)(C)C
InChI:   InChI=1/C29H39NO5/c1-17-25(18-12-20(28(2,3)4)26(31)21(13-18)29(5,6)7)19-14-23-24(34-16-33-23)15-22(19)35-27(17)30-8-10-32-11-9-30/h12-15,17,25,27,31H,8-11,16H2,1-7H3/t17-,25-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.633 g/mol  logS: -6.74064  SlogP: 5.5346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211296  Sterimol/B1: 2.47796  Sterimol/B2: 6.5018  Sterimol/B3: 6.69122
  Sterimol/B4: 7.6256  Sterimol/L: 14.7877 
 
 Surface and Volume Properties
  Accessible surface: 728.467  Positive charged surface: 538.197  Negative charged surface: 190.27  Volume: 478.125
  Hydrophobic surface: 528.018  Hydrophilic surface: 200.449
 
 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.