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NCID-ZINC05339033

 MMsINC code: MMs02452198
Type: Neutral
Formula: C33H54O3
SMILES:   O(C(=O)CCC(C)C)C1CC2=CC(=O)C3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC
1)C)C
InChI:   InChI=1/C33H54O3/c1-21(2)9-8-10-23(5)26-12-13-27-31-28(16-18-33(26,27)7)32(6)17-15-25(19-24(32)20-29(31)34)36-30(35)14-11-22(3)4/h20-23,25-28,31H,8-19H2,1-7H3/t23-,25-,26+,27-,28+,31+,32-,33+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.792 g/mol  logS: -11.5782  SlogP: 8.5548  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.043734  Sterimol/B1: 2.17849  Sterimol/B2: 3.25554  Sterimol/B3: 4.44901
  Sterimol/B4: 11.1221  Sterimol/L: 21.7391 
 
 Surface and Volume Properties
  Accessible surface: 845.321  Positive charged surface: 617.222  Negative charged surface: 228.099  Volume: 539.75
  Hydrophobic surface: 664.172  Hydrophilic surface: 181.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.