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NCID-ZINC05839306

 MMsINC code: MMs02505277
Type: Neutral
Formula: C30H50O
SMILES:   OC1CCC2(C(CCC3=C2CCC2(C)C3(CCC2C(CCC(C(C)C)=C)C)C)C1C)C
InChI:   InChI=1/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/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)=182.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.729 g/mol  logS: -10.5335  SlogP: 8.335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832739  Sterimol/B1: 3.04773  Sterimol/B2: 4.66529  Sterimol/B3: 5.12577
  Sterimol/B4: 5.85985  Sterimol/L: 18.8168 
 
 Surface and Volume Properties
  Accessible surface: 694.117  Positive charged surface: 495.673  Negative charged surface: 198.444  Volume: 475.875
  Hydrophobic surface: 510.05  Hydrophilic surface: 184.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.