PUBCHEM-ZINC05884614

MMsINC code: MMs03428161

• Type: Neutral
• Formula: C₂₆H₃₁NO₄
• SMILES: Oc1c(cnc(O)c1C(=O)\C=C/C=C/C(=C\C(CC(CC)C)C)/C)-c1ccc(O)cc1
• InChI: InChI=1/C26H31NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(16-27-26(24)31)20-10-12-21(28)13-11-20/h6-13,15-17,19,28H,5,14H2,1-4H3,(H2,27,30,31)/b8-6+,9-7-,18-15-/t17-,19-/m1/s1

Potential Energy
Epot(MMFF94)=139.841 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.537 g/mol
• logS: -8.59723
• SlogP: 6.1791
• Reactive groups: 1

Topological Properties

• Globularity: 0.0492165
• Sterimol/B1: 2.14482
• Sterimol/B2: 2.37189
• Sterimol/B3: 5.45751
• Sterimol/B4: 8.85818
• Sterimol/L: 20.6681

Surface and Volume Properties

• Accessible surface: 766.734
• Positive charged surface: 493.411
• Negative charged surface: 269.69
• Volume: 434.5
• Hydrophobic surface: 537.113
• Hydrophilic surface: 229.621

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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