NCID-ZINC01640347

MMsINC code: MMs02282392

• Type: Tautomer
• Formula: C₇H₁₅ClN+
• SMILES: ClCC1CCC([NH3+])CC1
• InChI: InChI=1/C7H14ClN/c8-5-6-1-3-7(9)4-2-6/h6-7H,1-5,9H2/p+1/t6-,7-

Potential Energy
Epot(MMFF94)=10.2284 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.657 g/mol
• logS: -1.05504
• SlogP: 1.0259
• Reactive groups: 1

Topological Properties

• Globularity: 0.139792
• Sterimol/B1: 2.379
• Sterimol/B2: 2.79805
• Sterimol/B3: 3.07317
• Sterimol/B4: 4.93988
• Sterimol/L: 10.7278

Surface and Volume Properties

• Accessible surface: 337.605
• Positive charged surface: 253.728
• Negative charged surface: 83.8768
• Volume: 153.625
• Hydrophobic surface: 204.703
• Hydrophilic surface: 132.902

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