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NCID-ZINC05029529

 MMsINC code: MMs02430201
Type: Neutral
Formula: C28H48O
SMILES:   O=C1CC2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CCC1)C)C
InChI:   InChI=1/C28H48O/c1-19(2)8-6-9-20(3)24-13-14-25-23-12-11-21-18-22(29)10-7-16-27(21,4)26(23)15-17-28(24,25)5/h19-21,23-26H,6-18H2,1-5H3/t20-,21-,23+,24+,25-,26+,27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.691 g/mol  logS: -11.7821  SlogP: 8.0669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964376  Sterimol/B1: 2.30402  Sterimol/B2: 3.7975  Sterimol/B3: 4.31404
  Sterimol/B4: 8.57771  Sterimol/L: 18.1833 
 
 Surface and Volume Properties
  Accessible surface: 677.867  Positive charged surface: 501.811  Negative charged surface: 176.056  Volume: 445.875
  Hydrophobic surface: 554.133  Hydrophilic surface: 123.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.