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CHEMBRIDGE-ZINC04006754

 MMsINC code: MMs00758628
Type: Neutral
Formula: C26H42O3
SMILES:   OC12CC(O)CCC1(C1C(C3CC4CCCCC4(C(=O)C)C3(CC1)C)CC2C)C
InChI:   InChI=1/C26H42O3/c1-16-13-20-21(24(4)11-8-19(28)15-26(16,24)29)9-12-23(3)22(20)14-18-7-5-6-10-25(18,23)17(2)27/h16,18-22,28-29H,5-15H2,1-4H3/t16-,18-,19-,20-,21-,22-,23-,24-,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=246.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.619 g/mol  logS: -6.20499  SlogP: 5.1264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141684  Sterimol/B1: 2.3227  Sterimol/B2: 3.62939  Sterimol/B3: 4.89883
  Sterimol/B4: 6.97444  Sterimol/L: 15.9771 
 
 Surface and Volume Properties
  Accessible surface: 586.293  Positive charged surface: 447.839  Negative charged surface: 138.454  Volume: 409.125
  Hydrophobic surface: 474.875  Hydrophilic surface: 111.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.