PUBCHEM-ZINC06522860

MMsINC code: MMs03781117

• Type: Ionized
• Formula: C₁₉H₁₅O₇-
• SMILES: O1C(C(C(=O)[O-])\C(=C/c2cc(O)c(O)cc2)\C1=O)c1cc(O)c(cc1)C
• InChI: InChI=1/C19H16O7/c1-9-2-4-11(8-14(9)21)17-16(18(23)24)12(19(25)26-17)6-10-3-5-13(20)15(22)7-10/h2-8,16-17,20-22H,1H3,(H,23,24)/p-1/b12-6-/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=51.2348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.322 g/mol
• logS: -3.28615
• SlogP: 1.25492
• Reactive groups: 0

Topological Properties

• Globularity: 0.0718986
• Sterimol/B1: 2.42373
• Sterimol/B2: 3.67562
• Sterimol/B3: 3.9512
• Sterimol/B4: 8.53085
• Sterimol/L: 16.2881

Surface and Volume Properties

• Accessible surface: 578.15
• Positive charged surface: 302.363
• Negative charged surface: 275.787
• Volume: 311.875
• Hydrophobic surface: 328.368
• Hydrophilic surface: 249.782

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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