MDPI-ZINC03852622

MMsINC code: MMs02184003

• Type: Neutral
• Formula: C₁₀H₇NO₃
• SMILES: OC(=O)c1cc2c([n+]([O-])c1)cccc2
• InChI: InChI=1/C10H7NO3/c12-10(13)8-5-7-3-1-2-4-9(7)11(14)6-8/h1-6H,(H,12,13)

Potential Energy
Epot(MMFF94)=41.3079 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 189.17 g/mol
• logS: -2.27611
• SlogP: 1.1714
• Reactive groups: 0

Topological Properties

• Globularity: 1.16803e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.0983
• Sterimol/B3: 3.03962
• Sterimol/B4: 5.8598
• Sterimol/L: 12.0588

Surface and Volume Properties

• Accessible surface: 362.307
• Positive charged surface: 165.418
• Negative charged surface: 191.353
• Volume: 167
• Hydrophobic surface: 229.078
• Hydrophilic surface: 133.229

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