NCID-ZINC01698024

MMsINC code: MMs02328412

• Type: Neutral
• 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)=11.8866 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: 0.236906
• Sterimol/B1: 2.37766
• Sterimol/B2: 2.83733
• Sterimol/B3: 3.94705
• Sterimol/B4: 4.95794
• Sterimol/L: 8.77903

Surface and Volume Properties

• Accessible surface: 306.391
• Positive charged surface: 229.002
• Negative charged surface: 77.3894
• Volume: 135.875
• Hydrophobic surface: 194.496
• Hydrophilic surface: 111.895

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