NCID-ZINC05812813

MMsINC code: MMs02501790

• Type: Neutral
• Formula: C₂₈H₄₀O₂
• SMILES: OC(=O)\C=C\1/CC(CC(=C/1)\C=C\C=1C(CCCC=1C)(C)C)C=1C(CCCC=1C)(C)C
• InChI: InChI=1/C28H40O2/c1-19-9-7-13-27(3,4)24(19)12-11-21-15-22(18-25(29)30)17-23(16-21)26-20(2)10-8-14-28(26,5)6/h11-12,15,18,23H,7-10,13-14,16-17H2,1-6H3,(H,29,30)/b12-11+,22-18+/t23-/m0/s1

Potential Energy
Epot(MMFF94)=184.378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.626 g/mol
• logS: -9.25197
• SlogP: 7.9432
• Reactive groups: 0

Topological Properties

• Globularity: 0.146334
• Sterimol/B1: 2.66104
• Sterimol/B2: 6.53796
• Sterimol/B3: 6.715
• Sterimol/B4: 6.83936
• Sterimol/L: 16.0742

Surface and Volume Properties

• Accessible surface: 704.075
• Positive charged surface: 481.889
• Negative charged surface: 222.185
• Volume: 438
• Hydrophobic surface: 543.562
• Hydrophilic surface: 160.513

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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