PUBCHEM-ZINC06523946

MMsINC code: MMs03782011

• Type: Ionized
• Formula: C₇H₃NO₅-2
• SMILES: O=C1C=C(NC(=C1)C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)/p-2

Potential Energy
Epot(MMFF94)=50.0165 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 181.103 g/mol
• logS: -1.49299
• SlogP: -3.5737
• Reactive groups: 1

Topological Properties

• Globularity: 2.02667e-07
• Sterimol/B1: 2.09723
• Sterimol/B2: 2.09769
• Sterimol/B3: 3.73021
• Sterimol/B4: 5.23476
• Sterimol/L: 10.8686

Surface and Volume Properties

• Accessible surface: 320.472
• Positive charged surface: 100.834
• Negative charged surface: 219.638
• Volume: 140.625
• Hydrophobic surface: 81.0054
• Hydrophilic surface: 239.4666

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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: 0
• Oprea's lead like rule: 1