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IBS-ZINC02128193

 MMsINC code: MMs01791944
Type: Neutral
Formula: C27H46O2
SMILES:   OC1CC2=CC(O)C3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21+,22+,23+,24-,25+,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.663 g/mol  logS: -8.99869  SlogP: 6.3595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082453  Sterimol/B1: 2.4074  Sterimol/B2: 4.59479  Sterimol/B3: 4.79222
  Sterimol/B4: 7.14489  Sterimol/L: 20.3349 
 
 Surface and Volume Properties
  Accessible surface: 679.326  Positive charged surface: 513.508  Negative charged surface: 165.818  Volume: 436.875
  Hydrophobic surface: 501.685  Hydrophilic surface: 177.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.