NCID-ZINC01721179

MMsINC code: MMs02346032

• Type: Neutral
• Formula: C₆H₇NO₃
• SMILES: O(C)c1cc([nH]c1)C(O)=O
• InChI: InChI=1/C6H7NO3/c1-10-4-2-5(6(8)9)7-3-4/h2-3,7H,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=4.825 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.126 g/mol
• logS: -0.0008
• SlogP: 0.7215
• Reactive groups: 0

Topological Properties

• Globularity: 0.0140926
• Sterimol/B1: 2.37391
• Sterimol/B2: 2.37521
• Sterimol/B3: 3.40026
• Sterimol/B4: 3.51523
• Sterimol/L: 11.534

Surface and Volume Properties

• Accessible surface: 316.744
• Positive charged surface: 207.278
• Negative charged surface: 109.466
• Volume: 128.625
• Hydrophobic surface: 150.269
• Hydrophilic surface: 166.475

Pharmacophoric Properties

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