SIAL-ZINC05273618

MMsINC code: MMs03927061

• Type: Neutral
• Formula: C₂₈H₃₈O₈
• SMILES: O(C(=O)CCC)C12C(C3C=C(CC4(O)C(C=C(C)C4=O)C3(O)C(C)C1OC(=O)CCC)C=O)C2(C)C
• InChI: InChI=1/C28H38O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,14,16,18-19,22,24,33-34H,7-10,13H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=169.189 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.604 g/mol
• logS: -3.928
• SlogP: 2.8387
• Reactive groups: 1

Topological Properties

• Globularity: 0.324018
• Sterimol/B1: 2.12244
• Sterimol/B2: 5.58772
• Sterimol/B3: 5.64456
• Sterimol/B4: 12.0295
• Sterimol/L: 14.8637

Surface and Volume Properties

• Accessible surface: 777.718
• Positive charged surface: 532.431
• Negative charged surface: 245.287
• Volume: 478.875
• Hydrophobic surface: 550.091
• Hydrophilic surface: 227.627

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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