NCID-ZINC01693774

MMsINC code: MMs02325209

• Type: Neutral
• Formula: C₉H₁₃FN+
• SMILES: Fc1cc(ccc1)C[NH+](C)C
• InChI: InChI=1/C9H12FN/c1-11(2)7-8-4-3-5-9(10)6-8/h3-6H,7H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=23.0375 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.208 g/mol
• logS: -1.52692
• SlogP: 0.7366
• Reactive groups: 0

Topological Properties

• Globularity: 0.129279
• Sterimol/B1: 2.2997
• Sterimol/B2: 2.55687
• Sterimol/B3: 4.07984
• Sterimol/B4: 4.81264
• Sterimol/L: 11.1498

Surface and Volume Properties

• Accessible surface: 361.082
• Positive charged surface: 264.064
• Negative charged surface: 97.0183
• Volume: 165.5
• Hydrophobic surface: 303.351
• Hydrophilic surface: 57.731

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