PUBCHEM-ZINC04098650

MMsINC code: MMs03091139

• Type: Neutral
• Formula: C₂₃H₂₄O₁₂
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1cc2c(c(O)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O
• InChI: InChI=1/C23H24O12/c1-7-4-8-13(22(33-3)14(7)25)17(28)12-9(15(8)26)5-10(21(32-2)18(12)29)34-23-20(31)19(30)16(27)11(6-24)35-23/h4-5,11,16,19-20,23-25,27,29-31H,6H2,1-3H3/t11-,16-,19+,20-,23-/m1/s1

Potential Energy
Epot(MMFF94)=186.65 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.433 g/mol
• logS: -2.83476
• SlogP: -0.62248
• Reactive groups: 0

Topological Properties

• Globularity: 0.0352153
• Sterimol/B1: 2.29415
• Sterimol/B2: 2.82655
• Sterimol/B3: 4.15762
• Sterimol/B4: 10.6571
• Sterimol/L: 17.5913

Surface and Volume Properties

• Accessible surface: 702.53
• Positive charged surface: 519.199
• Negative charged surface: 183.331
• Volume: 413.5
• Hydrophobic surface: 407.844
• Hydrophilic surface: 294.686

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: 2
• Oprea's lead like rule: 0