ASINEX-ZINC04992700

MMsINC code: MMs00424866

• Type: Ionized
• Formula: C₇H₈NO₃-
• SMILES: o1nc(cc1C(C)C)C(=O)[O-]
• InChI: InChI=1/C7H9NO3/c1-4(2)6-3-5(7(9)10)8-11-6/h3-4H,1-2H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=26.3383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.145 g/mol
• logS: -1.13093
• SlogP: 0.1615
• Reactive groups: 0

Topological Properties

• Globularity: 0.147819
• Sterimol/B1: 2.38372
• Sterimol/B2: 3.31974
• Sterimol/B3: 3.41367
• Sterimol/B4: 4.90998
• Sterimol/L: 10.9132

Surface and Volume Properties

• Accessible surface: 340.054
• Positive charged surface: 176.895
• Negative charged surface: 163.159
• Volume: 141
• Hydrophobic surface: 178.04
• Hydrophilic surface: 162.014

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