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ANALYTICONDISCOVERY-ZINC04236887

 MMsINC code: MMs00032726
Type: Neutral
Formula: C27H39NO6
SMILES:   O1C2CCC3(C(CCC(O)C3CC(=O)N3CC(O)CC3)C2(COC1COc1ccccc1)C)C
InChI:   InChI=1/C27H39NO6/c1-26-12-10-23-27(2,17-33-25(34-23)16-32-19-6-4-3-5-7-19)22(26)9-8-21(30)20(26)14-24(31)28-13-11-18(29)15-28/h3-7,18,20-23,25,29-30H,8-17H2,1-2H3/t18-,20-,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)=177.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.61 g/mol  logS: -3.77121  SlogP: 2.9837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745422  Sterimol/B1: 2.03028  Sterimol/B2: 4.08633  Sterimol/B3: 5.56516
  Sterimol/B4: 6.71095  Sterimol/L: 22.9974 
 
 Surface and Volume Properties
  Accessible surface: 742.754  Positive charged surface: 547.536  Negative charged surface: 195.219  Volume: 456.625
  Hydrophobic surface: 585.763  Hydrophilic surface: 156.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.