NCID-ZINC06020088

MMsINC code: MMs02518288

• Type: Ionized
• Formula: C₃₄H₁₆O₁₀-2
• SMILES: O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)c1cc(C(=O)[O-])c(cc1C(=O)[O-])C=1c2c(OC3=CC(=O)C=CC=13)cc(O)cc2
• InChI: InChI=1/C34H18O10/c35-15-1-5-19-27(9-15)43-28-10-16(36)2-6-20(28)31(19)23-13-26(34(41)42)24(14-25(23)33(39)40)32-21-7-3-17(37)11-29(21)44-30-12-18(38)4-8-22(30)32/h1-14,35,37H,(H,39,40)(H,41,42)/p-2

Potential Energy
Epot(MMFF94)=140.201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.492 g/mol
• logS: -9.80722
• SlogP: 1.89358
• Reactive groups: 1

Topological Properties

• Globularity: 0.0621889
• Sterimol/B1: 3.08938
• Sterimol/B2: 4.79432
• Sterimol/B3: 5.11181
• Sterimol/B4: 10.1498
• Sterimol/L: 16.9007

Surface and Volume Properties

• Accessible surface: 793.38
• Positive charged surface: 363.89
• Negative charged surface: 425.478
• Volume: 497.375
• Hydrophobic surface: 459.112
• Hydrophilic surface: 334.268

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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