ASINEX-ZINC00332673

MMsINC code: MMs00119821

• Type: Ionized
• Formula: C₆H₄NO₃-
• SMILES: Oc1cc(cnc1)C(=O)[O-]
• InChI: InChI=1/C6H5NO3/c8-5-1-4(6(9)10)2-7-3-5/h1-3,8H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=19.3333 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.102 g/mol
• logS: 0.00536
• SlogP: -0.8493
• Reactive groups: 0

Topological Properties

• Globularity: 2.07938e-08
• Sterimol/B1: 2.09708
• Sterimol/B2: 2.09741
• Sterimol/B3: 2.84896
• Sterimol/B4: 4.66085
• Sterimol/L: 9.48296

Surface and Volume Properties

• Accessible surface: 283.819
• Positive charged surface: 156.603
• Negative charged surface: 127.216
• Volume: 116
• Hydrophobic surface: 127.426
• Hydrophilic surface: 156.393

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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