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NCID-ZINC05518255

 MMsINC code: MMs02469535
Type: Neutral
Formula: C27H42O2
SMILES:   O1C2C(C(C)C1CCC(CO)C)C1(C(C3C(CC1)C1(C(=CC3)C=CCC1)C)C2)C
InChI:   InChI=1/C27H42O2/c1-17(16-28)8-11-23-18(2)25-24(29-23)15-22-20-10-9-19-7-5-6-13-26(19,3)21(20)12-14-27(22,25)4/h5,7,9,17-18,20-25,28H,6,8,10-16H2,1-4H3/t17-,18+,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)=152.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.631 g/mol  logS: -6.75378  SlogP: 6.1535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573984  Sterimol/B1: 2.11851  Sterimol/B2: 2.73172  Sterimol/B3: 5.27464
  Sterimol/B4: 7.97681  Sterimol/L: 20.0439 
 
 Surface and Volume Properties
  Accessible surface: 670.397  Positive charged surface: 502.162  Negative charged surface: 168.235  Volume: 427
  Hydrophobic surface: 512.134  Hydrophilic surface: 158.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.