ASINEX-ZINC00873706

MMsINC code: MMs00202875

• Type: Ionized
• Formula: C₇H₈NO₃-
• SMILES: o1nc(cc1CCC)C(=O)[O-]
• InChI: InChI=1/C7H9NO3/c1-2-3-5-4-6(7(9)10)8-11-5/h4H,2-3H2,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=22.8849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.145 g/mol
• logS: -1.44438
• SlogP: -0.00943
• Reactive groups: 0

Topological Properties

• Globularity: 0.0688675
• Sterimol/B1: 2.4527
• Sterimol/B2: 3.09745
• Sterimol/B3: 3.13701
• Sterimol/B4: 3.65671
• Sterimol/L: 12.0626

Surface and Volume Properties

• Accessible surface: 345.339
• Positive charged surface: 182.009
• Negative charged surface: 163.33
• Volume: 138.75
• Hydrophobic surface: 197.507
• Hydrophilic surface: 147.832

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