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ANALYTICONDISCOVERY-ZINC04236905

 MMsINC code: MMs00032742
Type: Neutral
Formula: C28H41NO4
SMILES:   O1C2CCC3(C(CCC(O)C3CC(=O)N3CCCCC3)C2(COC1Cc1ccccc1)C)C
InChI:   InChI=1/C28H41NO4/c1-27-14-13-24-28(2,19-32-26(33-24)17-20-9-5-3-6-10-20)23(27)12-11-22(30)21(27)18-25(31)29-15-7-4-8-16-29/h3,5-6,9-10,21-24,26,30H,4,7-8,11-19H2,1-2H3/t21-,22-,23-,24-,26-,27+,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.639 g/mol  logS: -4.36194  SlogP: 4.56667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919538  Sterimol/B1: 2.64791  Sterimol/B2: 4.83499  Sterimol/B3: 5.18588
  Sterimol/B4: 5.90501  Sterimol/L: 19.5814 
 
 Surface and Volume Properties
  Accessible surface: 719.399  Positive charged surface: 531.851  Negative charged surface: 187.549  Volume: 459
  Hydrophobic surface: 628.093  Hydrophilic surface: 91.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.