PUBCHEM-ZINC06036050

MMsINC code: MMs03505805

• Type: Neutral
• Formula: C₂₇H₄₂O₂
• SMILES: OC1C\C(=C\C=C\2/C3CCC(C(C\C=C\C(O)(C)C)C)C3(CCC/2)C)\C(CC1)=C
• InChI: InChI=1/C27H42O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h6,11-12,16,20,23-25,28-29H,1,7-10,13-15,17-18H2,2-5H3/b16-6+,21-11-,22-12-/t20-,23-,24-,25+,27-/m1/s1

Potential Energy
Epot(MMFF94)=184.109 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.631 g/mol
• logS: -8.08159
• SlogP: 6.5099
• Reactive groups: 0

Topological Properties

• Globularity: 0.100314
• Sterimol/B1: 3.27997
• Sterimol/B2: 4.23283
• Sterimol/B3: 5.00084
• Sterimol/B4: 8.72945
• Sterimol/L: 17.1862

Surface and Volume Properties

• Accessible surface: 712.093
• Positive charged surface: 513.967
• Negative charged surface: 198.126
• Volume: 438.75
• Hydrophobic surface: 527.19
• Hydrophilic surface: 184.903

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1