ASINEX-ZINC00814060

MMsINC code: MMs00177391

• Type: Ionized
• Formula: C₈H₁₀NO₃-
• SMILES: o1nc(C)c(CCC(=O)[O-])c1C
• InChI: InChI=1/C8H11NO3/c1-5-7(3-4-8(10)11)6(2)12-9-5/h3-4H2,1-2H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=0.927982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.172 g/mol
• logS: -0.83125
• SlogP: -0.02609
• Reactive groups: 0

Topological Properties

• Globularity: 0.154026
• Sterimol/B1: 2.19059
• Sterimol/B2: 2.8707
• Sterimol/B3: 2.95237
• Sterimol/B4: 7.03355
• Sterimol/L: 10.4011

Surface and Volume Properties

• Accessible surface: 358.46
• Positive charged surface: 185.636
• Negative charged surface: 172.824
• Volume: 158.5
• Hydrophobic surface: 235.224
• Hydrophilic surface: 123.236

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