CHEMSTAR-ZINC03144055

MMsINC code: MMs01083948

• Type: Ionized
• Formula: C₂₂H₁₀N₂O₉-2
• SMILES: O(c1ccc([N+](=O)[O-])cc1)c1cc2c(cc1)C(=O)N(C2=O)c1cc(cc(c1)C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C22H12N2O9/c25-19-17-6-5-16(33-15-3-1-13(2-4-15)24(31)32)10-18(17)20(26)23(19)14-8-11(21(27)28)7-12(9-14)22(29)30/h1-10H,(H,27,28)(H,29,30)/p-2

Potential Energy
Epot(MMFF94)=123.647 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.327 g/mol
• logS: -6.79123
• SlogP: 0.9147
• Reactive groups: 0

Topological Properties

• Globularity: 0.0527341
• Sterimol/B1: 3.04889
• Sterimol/B2: 5.18842
• Sterimol/B3: 5.26323
• Sterimol/B4: 6.01571
• Sterimol/L: 19.8273

Surface and Volume Properties

• Accessible surface: 655.593
• Positive charged surface: 245.595
• Negative charged surface: 409.998
• Volume: 363.75
• Hydrophobic surface: 323.607
• Hydrophilic surface: 331.986

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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: 1