ACROSORGANICS-ZINC01680874

MMsINC code: MMs00010773

• Type: Neutral
• Formula: C₅H₁₃ClN+
• SMILES: ClCCC[NH+](C)C
• InChI: InChI=1/C5H12ClN/c1-7(2)5-3-4-6/h3-5H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=9.02129 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.619 g/mol
• logS: -0.43109
• SlogP: -0.2402
• Reactive groups: 1

Topological Properties

• Globularity: 0.134284
• Sterimol/B1: 2.21206
• Sterimol/B2: 2.62992
• Sterimol/B3: 3.0948
• Sterimol/B4: 4.78884
• Sterimol/L: 10.7122

Surface and Volume Properties

• Accessible surface: 322.912
• Positive charged surface: 248.494
• Negative charged surface: 74.4181
• Volume: 134.25
• Hydrophobic surface: 192.032
• Hydrophilic surface: 130.88

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