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PUBCHEM-ZINC06036680

 MMsINC code: MMs03506576
Type: Neutral
Formula: C26H42O4
SMILES:   OC1CC(O)C\C(=C/C=C/2\C3CCC(C(COCC(O)(C)C)C)C3(CCC\2)C)\C1=C
InChI:   InChI=1/C26H42O4/c1-17(15-30-16-25(3,4)29)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(27)14-24(28)18(20)2/h8-9,17,21-24,27-29H,2,6-7,10-16H2,1,3-5H3/b19-8-,20-9+/t17-,21-,22-,23+,24+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.618 g/mol  logS: -6.18478  SlogP: 4.551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103542  Sterimol/B1: 4.21498  Sterimol/B2: 4.63602  Sterimol/B3: 5.04717
  Sterimol/B4: 7.47224  Sterimol/L: 17.894 
 
 Surface and Volume Properties
  Accessible surface: 723.424  Positive charged surface: 529.41  Negative charged surface: 194.014  Volume: 441.5
  Hydrophobic surface: 500.103  Hydrophilic surface: 223.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.