ASINEX-ZINC03120959

MMsINC code: MMs00286312

• Type: Ionized
• Formula: C₉HNO₈-4
• SMILES: O=C([O-])c1cc(C(=O)[O-])c(nc1C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C9H5NO8/c11-6(12)2-1-3(7(13)14)5(9(17)18)10-4(2)8(15)16/h1H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/p-4

Potential Energy
Epot(MMFF94)=148.799 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 251.106 g/mol
• logS: -1.35198
• SlogP: -5.4644
• Reactive groups: 0

Topological Properties

• Globularity: 0.0672547
• Sterimol/B1: 2.79044
• Sterimol/B2: 2.92288
• Sterimol/B3: 3.03881
• Sterimol/B4: 5.58962
• Sterimol/L: 10.2882

Surface and Volume Properties

• Accessible surface: 389.124
• Positive charged surface: 81.0619
• Negative charged surface: 308.062
• Volume: 176.75
• Hydrophobic surface: 47.2043
• Hydrophilic surface: 341.9197

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 8
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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