CHEMBRIDGE-ZINC02819989

MMsINC code: MMs00718628

• Type: Ionized
• Formula: C₂₈H₁₂N₂O₁₀-2
• SMILES: Oc1cc(N2C(=O)c3c4c(ccc5c4c(cc3)C(=O)N(c3cc(O)ccc3C(=O)[O-])C5=O)C2=O)c(cc1)C(=O)[O-]
• InChI: InChI=1/C28H14N2O10/c31-11-1-3-13(27(37)38)19(9-11)29-23(33)15-5-7-17-22-18(8-6-16(21(15)22)24(29)34)26(36)30(25(17)35)20-10-12(32)2-4-14(20)28(39)40/h1-10,31-32H,(H,37,38)(H,39,40)/p-2

Potential Energy
Epot(MMFF94)=141.932 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.408 g/mol
• logS: -7.74598
• SlogP: 0.5792
• Reactive groups: 0

Topological Properties

• Globularity: 0.0401647
• Sterimol/B1: 3.65432
• Sterimol/B2: 3.79312
• Sterimol/B3: 4.91554
• Sterimol/B4: 5.13878
• Sterimol/L: 20.5863

Surface and Volume Properties

• Accessible surface: 701.417
• Positive charged surface: 302.538
• Negative charged surface: 390.661
• Volume: 431.75
• Hydrophobic surface: 361.645
• Hydrophilic surface: 339.772

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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