PUBCHEM-ZINC06524441

MMsINC code: MMs03782513

• Type: Ionized
• Formula: C₇H₈ClFN+
• SMILES: Clc1cc(cc(F)c1)C[NH3+]
• InChI: InChI=1/C7H7ClFN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H,4,10H2/p+1

Potential Energy
Epot(MMFF94)=12.2682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.599 g/mol
• logS: -2.05468
• SlogP: 1.4874
• Reactive groups: 0

Topological Properties

• Globularity: 0.0930654
• Sterimol/B1: 2.45657
• Sterimol/B2: 2.69696
• Sterimol/B3: 2.80233
• Sterimol/B4: 5.88352
• Sterimol/L: 9.88744

Surface and Volume Properties

• Accessible surface: 330.42
• Positive charged surface: 179.394
• Negative charged surface: 151.026
• Volume: 142.375
• Hydrophobic surface: 252.356
• Hydrophilic surface: 78.064

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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