ASINEX-ZINC04943935

MMsINC code: MMs00408499

• Type: Neutral
• Formula: C₇H₅NO₄
• SMILES: Oc1cccnc1C(=O)C(O)=O
• InChI: InChI=1/C7H5NO4/c9-4-2-1-3-8-5(4)6(10)7(11)12/h1-3,9H,(H,11,12)

Potential Energy
Epot(MMFF94)=61.7432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.12 g/mol
• logS: -0.21846
• SlogP: 0.0545
• Reactive groups: 0

Topological Properties

• Globularity: 0.00610215
• Sterimol/B1: 2.16128
• Sterimol/B2: 2.21105
• Sterimol/B3: 3.4008
• Sterimol/B4: 4.95329
• Sterimol/L: 10.8518

Surface and Volume Properties

• Accessible surface: 326.669
• Positive charged surface: 198.848
• Negative charged surface: 127.821
• Volume: 135.5
• Hydrophobic surface: 138.763
• Hydrophilic surface: 187.906

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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