NCID-ZINC01721179

MMsINC code: MMs02346033

• Type: Ionized
• Formula: C₆H₆NO₃-
• SMILES: O(C)c1cc([nH]c1)C(=O)[O-]
• InChI: InChI=1/C6H7NO3/c1-10-4-2-5(6(8)9)7-3-4/h2-3,7H,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=6.93874 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.118 g/mol
• logS: -0.26125
• SlogP: -0.6132
• Reactive groups: 0

Topological Properties

• Globularity: 0.0185441
• Sterimol/B1: 2.3872
• Sterimol/B2: 2.38853
• Sterimol/B3: 3.43277
• Sterimol/B4: 3.50596
• Sterimol/L: 10.8342

Surface and Volume Properties

• Accessible surface: 306.965
• Positive charged surface: 180.171
• Negative charged surface: 126.794
• Volume: 125.25
• Hydrophobic surface: 151.985
• Hydrophilic surface: 154.98

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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