APOLLO-ZINC01733806

MMsINC code: MMs00049937

• Type: Ionized
• Formula: C₆H₃FNO₂-
• SMILES: Fc1nc(ccc1)C(=O)[O-]
• InChI: InChI=1/C6H4FNO2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=41.8577 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.093 g/mol
• logS: -1.11575
• SlogP: -0.4158
• Reactive groups: 0

Topological Properties

• Globularity: 2.96422e-08
• Sterimol/B1: 2.09739
• Sterimol/B2: 2.09754
• Sterimol/B3: 2.46882
• Sterimol/B4: 4.97493
• Sterimol/L: 9.31709

Surface and Volume Properties

• Accessible surface: 284.992
• Positive charged surface: 107.118
• Negative charged surface: 177.874
• Volume: 114
• Hydrophobic surface: 161.49
• Hydrophilic surface: 123.502

Pharmacophoric Properties

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