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NCID-ZINC05340975

 MMsINC code: MMs02453376
Type: Neutral
Formula: C29H42O2
SMILES:   O(C(=O)C)C1CCc2c3CCC4(C(CCC4C(\C=C/C(C(C)C)C)C)c3ccc2C1)C
InChI:   InChI=1/C29H42O2/c1-18(2)19(3)7-8-20(4)27-13-14-28-26-11-9-22-17-23(31-21(5)30)10-12-24(22)25(26)15-16-29(27,28)6/h7-9,11,18-20,23,27-28H,10,12-17H2,1-6H3/b8-7-/t19-,20-,23-,27-,28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.653 g/mol  logS: -10.1557  SlogP: 7.03741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613494  Sterimol/B1: 3.64731  Sterimol/B2: 3.74497  Sterimol/B3: 4.62276
  Sterimol/B4: 5.46363  Sterimol/L: 21.8553 
 
 Surface and Volume Properties
  Accessible surface: 713.556  Positive charged surface: 498.408  Negative charged surface: 215.148  Volume: 453.875
  Hydrophobic surface: 586.691  Hydrophilic surface: 126.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.