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PUBCHEM-ZINC05963848

 MMsINC code: MMs03464193
Type: Neutral
Formula: C30H48O2
SMILES:   OC1CCC2(C(CC=C3C2=CCC2(C4CC(CCC4(CCC23C)C)(CO)C)C)C1(C)C)C
InChI:   InChI=1/C30H48O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h8,10,22-24,31-32H,9,11-19H2,1-7H3/t22-,23+,24-,26-,27-,28-,29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=228.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.712 g/mol  logS: -8.03378  SlogP: 7.0614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1723  Sterimol/B1: 2.38969  Sterimol/B2: 4.42763  Sterimol/B3: 5.41334
  Sterimol/B4: 6.72602  Sterimol/L: 15.8407 
 
 Surface and Volume Properties
  Accessible surface: 633.947  Positive charged surface: 480.407  Negative charged surface: 153.54  Volume: 468.875
  Hydrophobic surface: 458.202  Hydrophilic surface: 175.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.