NCID-ZINC06003948

MMsINC code: MMs02515180

• Type: Neutral
• Formula: C₂₄H₂₆O₁₂
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1C=CC(OC(=O)C)(C=C1)C=1Oc2c(C(=O)C=1)c(O)cc(OC)c2
• InChI: InChI=1/C24H26O12/c1-11(26)36-24(18-9-15(28)19-14(27)7-13(32-2)8-16(19)34-18)5-3-12(4-6-24)33-23-22(31)21(30)20(29)17(10-25)35-23/h3-9,12,17,20-23,25,27,29-31H,10H2,1-2H3/t12-,17-,20+,21+,22-,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=155.758 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.46 g/mol
• logS: -3.54972
• SlogP: -0.5272
• Reactive groups: 1

Topological Properties

• Globularity: 0.0985118
• Sterimol/B1: 1.97492
• Sterimol/B2: 3.10791
• Sterimol/B3: 6.25731
• Sterimol/B4: 11.1847
• Sterimol/L: 18.3206

Surface and Volume Properties

• Accessible surface: 764.831
• Positive charged surface: 539.954
• Negative charged surface: 224.877
• Volume: 434.25
• Hydrophobic surface: 455.747
• Hydrophilic surface: 309.084

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• 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: 2
• Oprea's lead like rule: 0