MICROSOURCE-ZINC03978769

MMsINC code: MMs02189380

• Type: Neutral
• Formula: C₂₄H₂₆O₁₃
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=C(OC)C(=O)c2c(O)c1OC)c1cc(O)c(OC)cc1
• InChI: InChI=1/C24H26O13/c1-32-11-5-4-9(6-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20-,24+/m1/s1

Potential Energy
Epot(MMFF94)=204.746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.459 g/mol
• logS: -3.42419
• SlogP: -0.116
• Reactive groups: 1

Topological Properties

• Globularity: 0.0940475
• Sterimol/B1: 3.23197
• Sterimol/B2: 4.17006
• Sterimol/B3: 5.69938
• Sterimol/B4: 8.3082
• Sterimol/L: 19.3243

Surface and Volume Properties

• Accessible surface: 767.61
• Positive charged surface: 595.692
• Negative charged surface: 171.919
• Volume: 442.5
• Hydrophobic surface: 454.844
• Hydrophilic surface: 312.766

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0