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PUBCHEM-ZINC05758775

 MMsINC code: MMs03373018
Type: Neutral
Formula: C27H46O4
SMILES:   OC1C2CC(O)CCC2(C)C(=O)C(=C1)C1CCC(C(CCCC(C)C)C)C1(CCO)C
InChI:   InChI=1/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h16-19,21-24,28-30H,6-15H2,1-5H3/t18-,19-,21-,22-,23+,24+,26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.661 g/mol  logS: -7.13331  SlogP: 4.901  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0908203  Sterimol/B1: 3.74273  Sterimol/B2: 4.01322  Sterimol/B3: 5.12966
  Sterimol/B4: 6.22919  Sterimol/L: 18.6727 
 
 Surface and Volume Properties
  Accessible surface: 702.55  Positive charged surface: 535.036  Negative charged surface: 167.515  Volume: 455.125
  Hydrophobic surface: 470.528  Hydrophilic surface: 232.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.