ASINEX-ZINC02528906

MMsINC code: MMs00274405

• Type: Ionized
• Formula: C₈H₁₀NO₃-
• SMILES: o1nc(CC)c(C(=O)[O-])c1CC
• InChI: InChI=1/C8H11NO3/c1-3-5-7(8(10)11)6(4-2)12-9-5/h3-4H2,1-2H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=0.397725 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.172 g/mol
• logS: -1.2914
• SlogP: 0.16284
• Reactive groups: 0

Topological Properties

• Globularity: 0.0931379
• Sterimol/B1: 2.36322
• Sterimol/B2: 3.35579
• Sterimol/B3: 3.71705
• Sterimol/B4: 4.26615
• Sterimol/L: 11.7991

Surface and Volume Properties

• Accessible surface: 351.852
• Positive charged surface: 213.665
• Negative charged surface: 138.187
• Volume: 158.125
• Hydrophobic surface: 214.95
• Hydrophilic surface: 136.902

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