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NCID-ZINC05371448

 MMsINC code: MMs02456024
Type: Neutral
Formula: C30H48O3
SMILES:   OC1CCC2C(=CCC3C4(CCC(C(CCC(=O)C(C)C)C)C4(CC(=O)C23C)C)C)C1(C
)C
InChI:   InChI=1/C30H48O3/c1-18(2)23(31)12-9-19(3)20-15-16-28(6)24-13-10-21-22(11-14-25(32)27(21,4)5)30(24,8)26(33)17-29(20,28)7/h10,18-20,22,24-25,32H,9,11-17H2,1-8H3/t19-,20-,22+,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)=227.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.711 g/mol  logS: -6.16062  SlogP: 6.7729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0690412  Sterimol/B1: 2.98913  Sterimol/B2: 3.82215  Sterimol/B3: 4.46599
  Sterimol/B4: 5.89467  Sterimol/L: 20.6505 
 
 Surface and Volume Properties
  Accessible surface: 709.336  Positive charged surface: 496.056  Negative charged surface: 213.279  Volume: 480.375
  Hydrophobic surface: 498.843  Hydrophilic surface: 210.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.