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NCID-ZINC05440584

 MMsINC code: MMs02463304
Type: Neutral
Formula: C30H50O4
SMILES:   O1CC(CC(O)C(O)C1(C)C)C1CCC2(C=3C(CCC12C)C1(C(CC=3)C(C)(C)C(O
)CC1)C)C
InChI:   InChI=1/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(33)27(3,4)34-17-18/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19-,20+,22+,23-,24-,25+,28-,29+,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=346.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.726 g/mol  logS: -7.20053  SlogP: 5.4894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131559  Sterimol/B1: 2.79638  Sterimol/B2: 3.00548  Sterimol/B3: 6.05097
  Sterimol/B4: 7.10307  Sterimol/L: 17.5551 
 
 Surface and Volume Properties
  Accessible surface: 677.485  Positive charged surface: 501.67  Negative charged surface: 175.815  Volume: 482.375
  Hydrophobic surface: 459.288  Hydrophilic surface: 218.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.