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ANALYTICONDISCOVERY-ZINC04236862

 MMsINC code: MMs00032701
Type: Neutral
Formula: C26H39NO6
SMILES:   O1C2CCC3(C(CCC(O)C3CC(=O)NCc3ccccc3OC)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)10-9-19(28)18(25)13-23(29)27-14-17-7-5-6-8-20(17)31-4/h5-8,18-19,21-22,24,28H,9-16H2,1-4H3,(H,27,29)/t18-,19-,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)=146.808 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: 0.0552566  Sterimol/B1: 2.3535  Sterimol/B2: 5.26491  Sterimol/B3: 5.44267
  Sterimol/B4: 5.69578  Sterimol/L: 21.8491 
 
 Surface and Volume Properties
  Accessible surface: 752.855  Positive charged surface: 591.8  Negative charged surface: 161.055  Volume: 454.875
  Hydrophobic surface: 626.36  Hydrophilic surface: 126.495
 
 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.