NCID-ZINC01872970

MMsINC code: MMs02376905

• Type: Ionized
• Formula: C₈H₆NO₄-
• 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)/p-1

Potential Energy
Epot(MMFF94)=55.0687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.139 g/mol
• logS: -0.89124
• SlogP: -0.7683
• Reactive groups: 0

Topological Properties

• Globularity: 0.0588774
• Sterimol/B1: 2.34881
• Sterimol/B2: 3.35784
• Sterimol/B3: 3.57941
• Sterimol/B4: 5.72813
• Sterimol/L: 10.7412

Surface and Volume Properties

• Accessible surface: 352.999
• Positive charged surface: 205.819
• Negative charged surface: 147.18
• Volume: 154.625
• Hydrophobic surface: 222.136
• Hydrophilic surface: 130.863

Pharmacophoric Properties

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