APOLLO-ZINC02557838

MMsINC code: MMs00053590

• Type: Ionized
• Formula: C₇H₈NO₃-
• SMILES: o1nc(CC)c(C(=O)[O-])c1C
• InChI: InChI=1/C7H9NO3/c1-3-5-6(7(9)10)4(2)11-8-5/h3H2,1-2H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=2.05003 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.145 g/mol
• logS: -1.08963
• SlogP: -0.09111
• Reactive groups: 0

Topological Properties

• Globularity: 0.0928944
• Sterimol/B1: 2.14172
• Sterimol/B2: 3.44607
• Sterimol/B3: 3.74797
• Sterimol/B4: 4.2043
• Sterimol/L: 10.3952

Surface and Volume Properties

• Accessible surface: 324.213
• Positive charged surface: 174.784
• Negative charged surface: 149.43
• Volume: 138.375
• Hydrophobic surface: 202.186
• Hydrophilic surface: 122.027

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