NCID-ZINC01684541

MMsINC code: MMs02317934

• Type: Neutral
• Formula: C₇H₁₅ClN+
• SMILES: ClC(C[NH2+]CCCC)=C
• InChI: InChI=1/C7H14ClN/c1-3-4-5-9-6-7(2)8/h9H,2-6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=1.63254 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.657 g/mol
• logS: -1.70435
• SlogP: 1.2113
• Reactive groups: 0

Topological Properties

• Globularity: 0.070292
• Sterimol/B1: 2.54116
• Sterimol/B2: 3.33507
• Sterimol/B3: 3.42187
• Sterimol/B4: 3.52846
• Sterimol/L: 13.1909

Surface and Volume Properties

• Accessible surface: 381.031
• Positive charged surface: 252.043
• Negative charged surface: 128.988
• Volume: 164.125
• Hydrophobic surface: 291.441
• Hydrophilic surface: 89.59

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