PUBCHEM-ZINC02935797

MMsINC code: MMs02962445

• Type: Ionized
• Formula: C₃₃H₁₈N₂O₉-2
• SMILES: O=C1N(Cc2ccc(cc2)C(=O)[O-])C(=O)c2c1cc(cc2)C(=O)c1cc2c(cc1)C(=O)N(Cc1ccc(cc1)C(=O)[O-])C2=O
• InChI: InChI=1/C33H20N2O9/c36-27(21-9-11-23-25(13-21)30(39)34(28(23)37)15-17-1-5-19(6-2-17)32(41)42)22-10-12-24-26(14-22)31(40)35(29(24)38)16-18-3-7-20(8-4-18)33(43)44/h1-14H,15-16H2,(H,41,42)(H,43,44)/p-2

Potential Energy
Epot(MMFF94)=103.563 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.512 g/mol
• logS: -8.55289
• SlogP: 1.7698
• Reactive groups: 0

Topological Properties

• Globularity: 0.0680883
• Sterimol/B1: 4.42251
• Sterimol/B2: 4.83045
• Sterimol/B3: 5.18431
• Sterimol/B4: 8.97241
• Sterimol/L: 21.3862

Surface and Volume Properties

• Accessible surface: 861.39
• Positive charged surface: 395.295
• Negative charged surface: 466.095
• Volume: 507.375
• Hydrophobic surface: 497.257
• Hydrophilic surface: 364.133

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0