NCID-ZINC01721303

MMsINC code: MMs02346166

• Type: Ionized
• Formula: C₇H₆NO₃-
• SMILES: Oc1ccc(nc1C)C(=O)[O-]
• InChI: InChI=1/C7H7NO3/c1-4-6(9)3-2-5(8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=52.8942 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.129 g/mol
• logS: -0.46095
• SlogP: -0.54088
• Reactive groups: 0

Topological Properties

• Globularity: 0.0204993
• Sterimol/B1: 2.37796
• Sterimol/B2: 2.37888
• Sterimol/B3: 2.88071
• Sterimol/B4: 5.5565
• Sterimol/L: 9.86907

Surface and Volume Properties

• Accessible surface: 317.935
• Positive charged surface: 161.382
• Negative charged surface: 156.553
• Volume: 135.375
• Hydrophobic surface: 175.23
• Hydrophilic surface: 142.705

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