PUBCHEM-ZINC05697246

MMsINC code: MMs03351883

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

Potential Energy
Epot(MMFF94)=1.52781 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: 0.0964383
• Sterimol/B1: 1.969
• Sterimol/B2: 2.65451
• Sterimol/B3: 3.37792
• Sterimol/B4: 5.62535
• Sterimol/L: 11.7783

Surface and Volume Properties

• Accessible surface: 362.818
• Positive charged surface: 189.598
• Negative charged surface: 173.22
• Volume: 158.75
• Hydrophobic surface: 239.275
• Hydrophilic surface: 123.543

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