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PUBCHEM-ZINC06491706

 MMsINC code: MMs03765329
Type: Neutral
Formula: C27H44O3
SMILES:   OC1C\C(=C/C=C/2\C3CCC(C(CCCC(O)(CO)C)C)C3(CCC\2)C)\C(CC1)=C
InChI:   InChI=1/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10-,22-11+/t20-,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)=185.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.646 g/mol  logS: -7.76941  SlogP: 5.7063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959707  Sterimol/B1: 4.03847  Sterimol/B2: 4.28885  Sterimol/B3: 5.2521
  Sterimol/B4: 8.1264  Sterimol/L: 18.7127 
 
 Surface and Volume Properties
  Accessible surface: 732.16  Positive charged surface: 545.427  Negative charged surface: 186.732  Volume: 448.75
  Hydrophobic surface: 523.01  Hydrophilic surface: 209.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.