NCID-ZINC01599703

MMsINC code: MMs02252965

• Type: Ionized
• Formula: C₇H₃NO₅-2
• SMILES: O=C1NC(C(=O)[O-])=C(C=C1)C(=O)[O-]
• InChI: InChI=1/C7H5NO5/c9-4-2-1-3(6(10)11)5(8-4)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)/p-2

Potential Energy
Epot(MMFF94)=50.3841 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 181.103 g/mol
• logS: -1.51131
• SlogP: -3.5737
• Reactive groups: 0

Topological Properties

• Globularity: 0.0514712
• Sterimol/B1: 2.61724
• Sterimol/B2: 2.69244
• Sterimol/B3: 3.01408
• Sterimol/B4: 6.09181
• Sterimol/L: 9.39624

Surface and Volume Properties

• Accessible surface: 325.821
• Positive charged surface: 106.024
• Negative charged surface: 219.798
• Volume: 137.875
• Hydrophobic surface: 81.947
• Hydrophilic surface: 243.874

Pharmacophoric Properties

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