NCID-ZINC01574411

MMsINC code: MMs02233597

• Type: Ionized
• Formula: C₆H₆NO₂-
• SMILES: O=C([O-])c1cc[nH]c1C
• InChI: InChI=1/C6H7NO2/c1-4-5(6(8)9)2-3-7-4/h2-3,7H,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=20.0936 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.119 g/mol
• logS: -0.37134
• SlogP: -0.31338
• Reactive groups: 0

Topological Properties

• Globularity: 0.0380954
• Sterimol/B1: 2.37422
• Sterimol/B2: 2.375
• Sterimol/B3: 3.42229
• Sterimol/B4: 5.03748
• Sterimol/L: 8.1042

Surface and Volume Properties

• Accessible surface: 288.314
• Positive charged surface: 144.682
• Negative charged surface: 143.632
• Volume: 115.875
• Hydrophobic surface: 138.633
• Hydrophilic surface: 149.681

Pharmacophoric Properties

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