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NCID-ZINC05808149

 MMsINC code: MMs02498185
Type: Neutral
Formula: C30H50O2
SMILES:   OC1CCC2(C(CCC3=C2CCC2(C)C3(CCC2C(C(O)CC=C(C)C)C)C)C1(C)C)C
InChI:   InChI=1/C30H50O2/c1-19(2)9-11-24(31)20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h9,20-21,24-26,31-32H,10-18H2,1-8H3/t20-,21-,24+,25+,26-,28+,29+,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=238.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.728 g/mol  logS: -7.75019  SlogP: 7.4499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882363  Sterimol/B1: 2.82641  Sterimol/B2: 3.42272  Sterimol/B3: 5.78733
  Sterimol/B4: 6.64582  Sterimol/L: 19.448 
 
 Surface and Volume Properties
  Accessible surface: 700.626  Positive charged surface: 504.459  Negative charged surface: 196.167  Volume: 476.875
  Hydrophobic surface: 541.682  Hydrophilic surface: 158.944
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.