NCID-ZINC05762842

MMsINC code: MMs02496360

• Type: Ionized
• Formula: C₂₄H₁₅O₁₂-3
• SMILES: OC=1/C(/C=C(C(=O)[O-])C(=O)C=1C)=C(\c1cc(C(=O)[O-])c(O)c(C)c1O)/c1cc(C(=O)[O-])c(O)cc1O
• InChI: InChI=1/C24H18O12/c1-7-18(27)11(4-13(20(7)29)23(33)34)17(9-3-10(22(31)32)16(26)6-15(9)25)12-5-14(24(35)36)21(30)8(2)19(12)28/h3-6,25-29H,1-2H3,(H,31,32)(H,33,34)(H,35,36)/p-3/b17-12+

Potential Energy
Epot(MMFF94)=68.8622 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.372 g/mol
• logS: -4.27245
• SlogP: -1.74539
• Reactive groups: 1

Topological Properties

• Globularity: 0.300229
• Sterimol/B1: 2.94161
• Sterimol/B2: 6.73836
• Sterimol/B3: 7.76965
• Sterimol/B4: 8.09243
• Sterimol/L: 14.0405

Surface and Volume Properties

• Accessible surface: 673.4
• Positive charged surface: 288.281
• Negative charged surface: 384.586
• Volume: 399.125
• Hydrophobic surface: 267.88
• Hydrophilic surface: 405.52

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 6
• 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