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ANALYTICONDISCOVERY-ZINC04236682

 MMsINC code: MMs00032553
Type: Neutral
Formula: C24H38N2O6
SMILES:   o1cccc1CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)NCCC)CC2)C
InChI:   InChI=1/C24H38N2O6/c1-4-11-25-22(30)32-20-9-10-23(2)17(13-21(29)26-14-16-6-5-12-31-16)18(28)7-8-19(23)24(20,3)15-27/h5-6,12,17-20,27-28H,4,7-11,13-15H2,1-3H3,(H,25,30)(H,26,29)/t17-,18-,19-,20-,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.576 g/mol  logS: -3.66486  SlogP: 3.2429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600154  Sterimol/B1: 3.71774  Sterimol/B2: 4.39857  Sterimol/B3: 4.76538
  Sterimol/B4: 5.29874  Sterimol/L: 23.4149 
 
 Surface and Volume Properties
  Accessible surface: 751.212  Positive charged surface: 528.815  Negative charged surface: 222.398  Volume: 435.375
  Hydrophobic surface: 522.34  Hydrophilic surface: 228.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.