MAYBRIDGE-ZINC04369984

MMsINC code: MMs02172157

• Type: Neutral
• Formula: C₂₅H₃₄O₆
• SMILES: O=C1CCC2(C3C(C4CCC(C(=O)COC(=O)CCC(O)=O)C4(CC3)C)CCC2=C1)C
• InChI: InChI=1/C25H34O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h13,17-20H,3-12,14H2,1-2H3,(H,28,29)/t17-,18+,19-,20-,24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=118.316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.541 g/mol
• logS: -6.17609
• SlogP: 4.1116
• Reactive groups: 1

Topological Properties

• Globularity: 0.0753821
• Sterimol/B1: 3.03892
• Sterimol/B2: 5.11262
• Sterimol/B3: 5.12245
• Sterimol/B4: 6.58679
• Sterimol/L: 19.1139

Surface and Volume Properties

• Accessible surface: 682.318
• Positive charged surface: 449.806
• Negative charged surface: 232.513
• Volume: 413.125
• Hydrophobic surface: 440.544
• Hydrophilic surface: 241.774

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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