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NCID-ZINC05029450

 MMsINC code: MMs02430143
Type: Neutral
Formula: C28H48O
SMILES:   O=C1CCC2(C3C(C4C(CC3)C(CC4)C(CCCC(C)C)C)CCC2(CC1)C)C
InChI:   InChI=1/C28H48O/c1-19(2)7-6-8-20(3)22-9-10-24-23(22)11-12-26-25(24)15-17-27(4)16-13-21(29)14-18-28(26,27)5/h19-20,22-26H,6-18H2,1-5H3/t20-,22-,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)=204.604 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: 0.11332  Sterimol/B1: 2.51375  Sterimol/B2: 2.54022  Sterimol/B3: 5.76188
  Sterimol/B4: 8.51019  Sterimol/L: 17.1257 
 
 Surface and Volume Properties
  Accessible surface: 672.11  Positive charged surface: 499.226  Negative charged surface: 172.884  Volume: 443.75
  Hydrophobic surface: 550.323  Hydrophilic surface: 121.787
 
 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.