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NCID-ZINC05538855

 MMsINC code: MMs02471014
Type: Neutral
Formula: C30H46O6
SMILES:   O1C(C)(C)C2(OC3(OCC(CC3)CCC3CCC(=C)C(C\C=C\4/CCOC/4=O)C3(C)C
)C1(CC2)C)O
InChI:   InChI=1/C30H46O6/c1-20-7-10-23(26(2,3)24(20)12-9-22-14-18-33-25(22)31)11-8-21-13-15-30(34-19-21)28(6)16-17-29(32,36-30)27(4,5)35-28/h9,21,23-24,32H,1,7-8,10-19H2,2-6H3/b22-9+/t21-,23-,24-,28+,29+,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.692 g/mol  logS: -7.79017  SlogP: 5.828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586152  Sterimol/B1: 3.2259  Sterimol/B2: 4.31376  Sterimol/B3: 4.71503
  Sterimol/B4: 6.99083  Sterimol/L: 21.7574 
 
 Surface and Volume Properties
  Accessible surface: 787.186  Positive charged surface: 554.428  Negative charged surface: 232.758  Volume: 502.25
  Hydrophobic surface: 557.489  Hydrophilic surface: 229.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.