OAKWOOD-ZINC02552488

MMsINC code: MMs02545903

• Type: Ionized
• Formula: C₆H₆NO₃-
• SMILES: o1nc(C(=O)[O-])c(C)c1C
• InChI: InChI=1/C6H7NO3/c1-3-4(2)10-7-5(3)6(8)9/h1-2H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=28.5533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.118 g/mol
• logS: -0.88786
• SlogP: -0.34506
• Reactive groups: 0

Topological Properties

• Globularity: 0.050284
• Sterimol/B1: 1.969
• Sterimol/B2: 2.37527
• Sterimol/B3: 2.37583
• Sterimol/B4: 5.64367
• Sterimol/L: 9.80001

Surface and Volume Properties

• Accessible surface: 299.79
• Positive charged surface: 137.903
• Negative charged surface: 161.887
• Volume: 121.75
• Hydrophobic surface: 186.791
• Hydrophilic surface: 112.999

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