ALFAAESAR-ZINC00158648

MMsINC code: MMs00020373

• Type: Neutral
• Formula: C₅H₅NO₂
• SMILES: OC(=O)c1[nH]ccc1
• InChI: InChI=1/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)

Potential Energy
Epot(MMFF94)=-0.840718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.1 g/mol
• logS: 0.04958
• SlogP: 0.7129
• Reactive groups: 0

Topological Properties

• Globularity: 1.72244e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.0986
• Sterimol/B3: 3.18159
• Sterimol/B4: 3.75251
• Sterimol/L: 9.18246

Surface and Volume Properties

• Accessible surface: 268.182
• Positive charged surface: 141.908
• Negative charged surface: 126.275
• Volume: 98.875
• Hydrophobic surface: 110.684
• Hydrophilic surface: 157.498

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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