ACROSORGANICS-ZINC02166823

MMsINC code: MMs00013013

• Type: Ionized
• Formula: C₇H₆NO₃-
• SMILES: Oc1cc(C(=O)[O-])c(N)cc1
• InChI: InChI=1/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=23.5526 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.129 g/mol
• logS: -0.97366
• SlogP: -0.6621
• Reactive groups: 0

Topological Properties

• Globularity: 1.63048e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09758
• Sterimol/B3: 2.86835
• Sterimol/B4: 6.13686
• Sterimol/L: 9.5205

Surface and Volume Properties

• Accessible surface: 309.194
• Positive charged surface: 159.857
• Negative charged surface: 149.337
• Volume: 132.625
• Hydrophobic surface: 129.259
• Hydrophilic surface: 179.935

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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