ALFAAESAR-ZINC05224889

MMsINC code: MMs00025378

• Type: Neutral
• Formula: C₆H₅O₂-
• SMILES: OC(=O)c1ccc[cH-]1
• InChI: InChI=1/C6H5O2/c7-6(8)5-3-1-2-4-5/h1-4H,(H,7,8)/q-1

Potential Energy
Epot(MMFF94)=15.5659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 109.104 g/mol
• logS: -1.08003
• SlogP: 1.1037
• Reactive groups: 0

Topological Properties

• Globularity: 2.59494e-06
• Sterimol/B1: 2.09748
• Sterimol/B2: 2.10151
• Sterimol/B3: 2.55004
• Sterimol/B4: 4.70717
• Sterimol/L: 9.16683

Surface and Volume Properties

• Accessible surface: 275.421
• Positive charged surface: 134.191
• Negative charged surface: 141.23
• Volume: 105.125
• Hydrophobic surface: 174.066
• Hydrophilic surface: 101.355

Pharmacophoric Properties

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