ASINEX-ZINC04344259

MMsINC code: MMs00326412

• Type: Tautomer
• Formula: C₉H₁₃ClN+
• SMILES: Clc1ccccc1CCC[NH3+]
• InChI: InChI=1/C9H12ClN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6H,3,5,7,11H2/p+1

Potential Energy
Epot(MMFF94)=20.4609 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.663 g/mol
• logS: -2.02294
• SlogP: 1.51447
• Reactive groups: 0

Topological Properties

• Globularity: 0.087673
• Sterimol/B1: 2.48004
• Sterimol/B2: 2.49683
• Sterimol/B3: 3.50282
• Sterimol/B4: 5.92463
• Sterimol/L: 12.2507

Surface and Volume Properties

• Accessible surface: 382.256
• Positive charged surface: 247.835
• Negative charged surface: 134.42
• Volume: 175.5
• Hydrophobic surface: 300.33
• Hydrophilic surface: 81.926

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