ACDBLOCKS-ZINC02559697

MMsINC code: MMs00000794

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

Potential Energy
Epot(MMFF94)=11.8099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.145 g/mol
• logS: -0.94933
• SlogP: -0.41619
• Reactive groups: 0

Topological Properties

• Globularity: 0.13
• Sterimol/B1: 2.84601
• Sterimol/B2: 2.9848
• Sterimol/B3: 3.35856
• Sterimol/B4: 5.31948
• Sterimol/L: 9.18939

Surface and Volume Properties

• Accessible surface: 324.503
• Positive charged surface: 157.163
• Negative charged surface: 167.34
• Volume: 140.875
• Hydrophobic surface: 218.092
• Hydrophilic surface: 106.411

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