MDPI-ZINC03847498

MMsINC code: MMs02181017

• Type: Neutral
• Formula: C₇H₇NO₃
• SMILES: OC(=O)c1c[n+]([O-])ccc1C
• InChI: InChI=1/C7H7NO3/c1-5-2-3-8(11)4-6(5)7(9)10/h2-4H,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=33.2623 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.137 g/mol
• logS: -0.90335
• SlogP: 0.32662
• Reactive groups: 0

Topological Properties

• Globularity: 0.0249009
• Sterimol/B1: 2.10461
• Sterimol/B2: 2.36565
• Sterimol/B3: 2.50634
• Sterimol/B4: 6.12011
• Sterimol/L: 9.36735

Surface and Volume Properties

• Accessible surface: 314.981
• Positive charged surface: 154.728
• Negative charged surface: 160.253
• Volume: 134.625
• Hydrophobic surface: 186.748
• Hydrophilic surface: 128.233

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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