NCID-ZINC01872970

MMsINC code: MMs02376904

• Type: Neutral
• Formula: C₈H₇NO₄
• SMILES: O(C(=O)c1cccnc1C(O)=O)C
• InChI: InChI=1/C8H7NO4/c1-13-8(12)5-3-2-4-9-6(5)7(10)11/h2-4H,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=56.1664 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 181.147 g/mol
• logS: -0.63079
• SlogP: 0.5664
• Reactive groups: 0

Topological Properties

• Globularity: 0.0340939
• Sterimol/B1: 2.20973
• Sterimol/B2: 3.21435
• Sterimol/B3: 3.81171
• Sterimol/B4: 5.81968
• Sterimol/L: 11.0607

Surface and Volume Properties

• Accessible surface: 359.644
• Positive charged surface: 248.797
• Negative charged surface: 110.847
• Volume: 156.5
• Hydrophobic surface: 220.026
• Hydrophilic surface: 139.618

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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