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ANALYTICONDISCOVERY-ZINC04236878

 MMsINC code: MMs00032717
Type: Neutral
Formula: C27H39NO6
SMILES:   O1C2CCC3(C(CCC(O)C3CC(=O)N3CCOCC3)C2(COC1COc1ccccc1)C)C
InChI:   InChI=1/C27H39NO6/c1-26-11-10-23-27(2,18-33-25(34-23)17-32-19-6-4-3-5-7-19)22(26)9-8-21(29)20(26)16-24(30)28-12-14-31-15-13-28/h3-7,20-23,25,29H,8-18H2,1-2H3/t20-,21-,22+,23-,25-,26+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.61 g/mol  logS: -3.91462  SlogP: 3.2493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043708  Sterimol/B1: 2.20145  Sterimol/B2: 4.2948  Sterimol/B3: 4.90281
  Sterimol/B4: 5.69248  Sterimol/L: 23.1133 
 
 Surface and Volume Properties
  Accessible surface: 734.991  Positive charged surface: 551.403  Negative charged surface: 183.588  Volume: 462.125
  Hydrophobic surface: 618.818  Hydrophilic surface: 116.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.