NCID-ZINC04424205

MMsINC code: MMs02386700

• Type: Ionized
• Formula: C₂₂H₁₆O₁₂-2
• SMILES: Oc1cc(ccc1O)\C=C\C(OC(C(OC(=O)\C=C\c1cc(O)c(O)cc1)C(=O)[O-])C(=O)[O-])=O
• InChI: InChI=1/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/p-2/b7-3+,8-4+/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=86.6732 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.358 g/mol
• logS: -4.0191
• SlogP: -1.441
• Reactive groups: 0

Topological Properties

• Globularity: 0.039739
• Sterimol/B1: 3.8745
• Sterimol/B2: 4.51387
• Sterimol/B3: 4.95569
• Sterimol/B4: 8.62733
• Sterimol/L: 19.8214

Surface and Volume Properties

• Accessible surface: 740.76
• Positive charged surface: 345.96
• Negative charged surface: 394.8
• Volume: 393.5
• Hydrophobic surface: 357.708
• Hydrophilic surface: 383.052

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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