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PUBCHEM-ZINC06762820

 MMsINC code: MMs03856244
Type: Neutral
Formula: C28H46O2
SMILES:   OC12CC(O)CCC1(C1C(C3CCC(C(\C=C\C(C(C)C)C)C)C3(CC1)C)=CC2)C
InChI:   InChI=1/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,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)=184.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.674 g/mol  logS: -8.46863  SlogP: 6.5256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110853  Sterimol/B1: 2.25112  Sterimol/B2: 4.1938  Sterimol/B3: 4.3392
  Sterimol/B4: 9.62654  Sterimol/L: 16.3242 
 
 Surface and Volume Properties
  Accessible surface: 667.454  Positive charged surface: 502.964  Negative charged surface: 164.489  Volume: 451
  Hydrophobic surface: 483.128  Hydrophilic surface: 184.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.