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PUBCHEM-ZINC04097813

 MMsINC code: MMs03090615
Type: Neutral
Formula: C28H46O
SMILES:   OC1CC2=CCC3C4CCC(C(\C=C\C(C(C)C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H46O/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/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,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)=148.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.675 g/mol  logS: -10.3147  SlogP: 7.4107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048957  Sterimol/B1: 3.03134  Sterimol/B2: 4.2124  Sterimol/B3: 4.24014
  Sterimol/B4: 4.71419  Sterimol/L: 20.8104 
 
 Surface and Volume Properties
  Accessible surface: 681.404  Positive charged surface: 510.485  Negative charged surface: 170.918  Volume: 443.375
  Hydrophobic surface: 519.993  Hydrophilic surface: 161.411
 
 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.