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NCID-ZINC05663219

 MMsINC code: MMs02484149
Type: Neutral
Formula: C33H50O4
SMILES:   OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23C)C(OCC#C)=O)(C)C)C)C1(
CO)C)C
InChI:   InChI=1/C33H50O4/c1-8-19-37-27(36)33-17-15-28(2,3)20-23(33)22-9-10-25-29(4)13-12-26(35)30(5,21-34)24(29)11-14-32(25,7)31(22,6)16-18-33/h1,9,23-26,34-35H,10-21H2,2-7H3/t23-,24+,25-,26-,29-,30-,31+,32-,33+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=338.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.759 g/mol  logS: -9.42298  SlogP: 6.29781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110923  Sterimol/B1: 2.65669  Sterimol/B2: 3.03887  Sterimol/B3: 5.16545
  Sterimol/B4: 10.1152  Sterimol/L: 17.7109 
 
 Surface and Volume Properties
  Accessible surface: 742.359  Positive charged surface: 506.809  Negative charged surface: 235.549  Volume: 520.75
  Hydrophobic surface: 537.813  Hydrophilic surface: 204.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.