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PUBCHEM-ZINC05442652

 MMsINC code: MMs03270287
Type: Neutral
Formula: C28H48O
SMILES:   OC1CC2CC=C3C4CCC(C(CCC(C(C)C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-22,24-26,29H,7-9,11-17H2,1-6H3/t19-,20-,21+,22+,24+,25+,26-,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.691 g/mol  logS: -10.5387  SlogP: 7.6347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785036  Sterimol/B1: 2.32397  Sterimol/B2: 4.14134  Sterimol/B3: 4.74838
  Sterimol/B4: 7.34462  Sterimol/L: 19.8572 
 
 Surface and Volume Properties
  Accessible surface: 687.126  Positive charged surface: 510.917  Negative charged surface: 176.209  Volume: 444
  Hydrophobic surface: 527.106  Hydrophilic surface: 160.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.