NCID-ZINC01648381

MMsINC code: MMs02288528

• Type: Tautomer
• Formula: C₄H₁₁ClN+
• SMILES: ClCC([NH3+])(C)C
• InChI: InChI=1/C4H10ClN/c1-4(2,6)3-5/h3,6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=15.74 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 108.592 g/mol
• logS: -0.67721
• SlogP: 0.2457
• Reactive groups: 1

Topological Properties

• Globularity: 0.831782
• Sterimol/B1: 2.68991
• Sterimol/B2: 2.94548
• Sterimol/B3: 3.65984
• Sterimol/B4: 4.16811
• Sterimol/L: 8.45176

Surface and Volume Properties

• Accessible surface: 279.127
• Positive charged surface: 185.952
• Negative charged surface: 93.1751
• Volume: 112.875
• Hydrophobic surface: 133.39
• Hydrophilic surface: 145.737

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