ASINEX-ZINC04502381

MMsINC code: MMs00344194

• Type: Ionized
• Formula: C₇H₈NO₃-
• SMILES: o1nc(C)c(C(=O)[O-])c1CC
• InChI: InChI=1/C7H9NO3/c1-3-5-6(7(9)10)4(2)8-11-5/h3H2,1-2H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=1.76568 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.145 g/mol
• logS: -1.08963
• SlogP: -0.09111
• Reactive groups: 0

Topological Properties

• Globularity: 0.0932974
• Sterimol/B1: 2.12896
• Sterimol/B2: 3.43202
• Sterimol/B3: 3.74065
• Sterimol/B4: 4.26189
• Sterimol/L: 10.4332

Surface and Volume Properties

• Accessible surface: 323.949
• Positive charged surface: 176.598
• Negative charged surface: 147.351
• Volume: 139.25
• Hydrophobic surface: 199.333
• Hydrophilic surface: 124.616

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