NCID-ZINC01640344

MMsINC code: MMs02282388

• Type: Tautomer
• Formula: C₆H₁₃ClN+
• SMILES: ClC1CCC([NH3+])CC1
• InChI: InChI=1/C6H12ClN/c7-5-1-3-6(8)4-2-5/h5-6H,1-4,8H2/p+1/t5-,6+

Potential Energy
Epot(MMFF94)=7.69051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.63 g/mol
• logS: -0.97871
• SlogP: 1.1982
• Reactive groups: 0

Topological Properties

• Globularity: 0.24239
• Sterimol/B1: 2.37453
• Sterimol/B2: 3.06524
• Sterimol/B3: 3.93361
• Sterimol/B4: 4.91442
• Sterimol/L: 8.76703

Surface and Volume Properties

• Accessible surface: 308.5
• Positive charged surface: 229.076
• Negative charged surface: 79.424
• Volume: 136.375
• Hydrophobic surface: 182.266
• Hydrophilic surface: 126.234

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