SIAL-ZINC04546504

MMsINC code: MMs03922077

• Type: Neutral
• Formula: C₂₅H₃₄O₈
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)CCC(O)=O
• InChI: InChI=1/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m1/s1

Potential Energy
Epot(MMFF94)=176.554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.539 g/mol
• logS: -3.30516
• SlogP: 2.1973
• Reactive groups: 1

Topological Properties

• Globularity: 0.068626
• Sterimol/B1: 2.1697
• Sterimol/B2: 3.5724
• Sterimol/B3: 5.69462
• Sterimol/B4: 6.91249
• Sterimol/L: 21.0165

Surface and Volume Properties

• Accessible surface: 684.206
• Positive charged surface: 450.472
• Negative charged surface: 233.734
• Volume: 424.625
• Hydrophobic surface: 402.567
• Hydrophilic surface: 281.639

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1