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ANALYTICONDISCOVERY-ZINC04236864

 MMsINC code: MMs00032703
Type: Neutral
Formula: C26H39NO6
SMILES:   O1C2CCC3(C(CCC(O)C3CC(=O)NCc3ccc(OC)cc3)C2(COC1COC)C)C
InChI:   InChI=1/C26H39NO6/c1-25-12-11-22-26(2,16-32-24(33-22)15-30-3)21(25)10-9-20(28)19(25)13-23(29)27-14-17-5-7-18(31-4)8-6-17/h5-8,19-22,24,28H,9-16H2,1-4H3,(H,27,29)/t19-,20-,21+,22-,24-,25+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.599 g/mol  logS: -3.84533  SlogP: 3.5493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484574  Sterimol/B1: 2.2589  Sterimol/B2: 4.54741  Sterimol/B3: 5.45707
  Sterimol/B4: 5.7361  Sterimol/L: 23.7303 
 
 Surface and Volume Properties
  Accessible surface: 757.863  Positive charged surface: 593.557  Negative charged surface: 164.305  Volume: 454
  Hydrophobic surface: 621.018  Hydrophilic surface: 136.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.