ASINEX-ZINC02559695

MMsINC code: MMs00274807

• Type: Ionized
• Formula: C₆H₆NO₃-
• SMILES: o1nc(cc1CC)C(=O)[O-]
• InChI: InChI=1/C6H7NO3/c1-2-4-3-5(6(8)9)7-10-4/h3H,2H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=23.1173 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.118 g/mol
• logS: -0.92916
• SlogP: -0.39953
• Reactive groups: 0

Topological Properties

• Globularity: 0.0888576
• Sterimol/B1: 2.1667
• Sterimol/B2: 3.13596
• Sterimol/B3: 3.44476
• Sterimol/B4: 3.57721
• Sterimol/L: 11.0296

Surface and Volume Properties

• Accessible surface: 313.543
• Positive charged surface: 157.976
• Negative charged surface: 155.567
• Volume: 121.75
• Hydrophobic surface: 167.661
• Hydrophilic surface: 145.882

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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