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ASINEX-ZINC04104781

 MMsINC code: MMs00303995
Type: Neutral
Formula: C30H50O2
SMILES:   OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23C)CO)(C)C)C)C1(C)C)C
InChI:   InChI=1/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23-,24-,27-,28+,29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=331.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.728 g/mol  logS: -8.74322  SlogP: 7.1413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112988  Sterimol/B1: 2.37147  Sterimol/B2: 2.62189  Sterimol/B3: 5.39604
  Sterimol/B4: 6.79232  Sterimol/L: 16.9907 
 
 Surface and Volume Properties
  Accessible surface: 653.396  Positive charged surface: 483.9  Negative charged surface: 169.496  Volume: 468.25
  Hydrophobic surface: 462.671  Hydrophilic surface: 190.725
 
 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.