MAYBRIDGE-ZINC04369985

MMsINC code: MMs02172159

• 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)=121.889 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: 0.138412
• Sterimol/B1: 2.29333
• Sterimol/B2: 2.41615
• Sterimol/B3: 6.31639
• Sterimol/B4: 10.1901
• Sterimol/L: 17.1988

Surface and Volume Properties

• Accessible surface: 676.554
• Positive charged surface: 448.632
• Negative charged surface: 227.922
• Volume: 409.75
• Hydrophobic surface: 441.933
• Hydrophilic surface: 234.621

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