NCID-ZINC04963379

MMsINC code: MMs02420014

• Type: Tautomer
• Formula: C₆H₁₃ClN+
• SMILES: ClC1CCCCC1[NH3+]
• InChI: InChI=1/C6H12ClN/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,8H2/p+1/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=12.3746 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: 0.206883
• Sterimol/B1: 2.44916
• Sterimol/B2: 2.69174
• Sterimol/B3: 3.11213
• Sterimol/B4: 5.94588
• Sterimol/L: 8.77138

Surface and Volume Properties

• Accessible surface: 311.097
• Positive charged surface: 228.066
• Negative charged surface: 83.0305
• Volume: 137.25
• Hydrophobic surface: 191.732
• Hydrophilic surface: 119.365

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1