CHEMBRIDGE-ZINC00282350

MMsINC code: MMs00600908

• Type: Neutral
• Formula: C₇H₈NO₂+
• SMILES: OC(=O)c1cc[n+](cc1)C
• InChI: InChI=1/C7H7NO2/c1-8-4-2-6(3-5-8)7(9)10/h2-5H,1H3/p+1

Potential Energy
Epot(MMFF94)=30.3872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.146 g/mol
• logS: 0.03424
• SlogP: 0.5685
• Reactive groups: 0

Topological Properties

• Globularity: 0.0153366
• Sterimol/B1: 2.10163
• Sterimol/B2: 2.51315
• Sterimol/B3: 3.44279
• Sterimol/B4: 3.91491
• Sterimol/L: 10.66

Surface and Volume Properties

• Accessible surface: 318.551
• Positive charged surface: 238.548
• Negative charged surface: 80.003
• Volume: 133.25
• Hydrophobic surface: 160.742
• Hydrophilic surface: 157.809

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• 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