ACROSORGANICS-ZINC01684569

MMsINC code: MMs00010882

• Type: Neutral
• Formula: C₅H₁₃ClN+
• SMILES: ClC(C[NH+](C)C)C
• InChI: InChI=1/C5H12ClN/c1-5(6)4-7(2)3/h5H,4H2,1-3H3/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=16.9616 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.619 g/mol
• logS: -0.55653
• SlogP: 0.1781
• Reactive groups: 0

Topological Properties

• Globularity: 0.168506
• Sterimol/B1: 2.70445
• Sterimol/B2: 3.29757
• Sterimol/B3: 3.74795
• Sterimol/B4: 4.31478
• Sterimol/L: 9.6238

Surface and Volume Properties

• Accessible surface: 313.309
• Positive charged surface: 239.239
• Negative charged surface: 74.0691
• Volume: 133
• Hydrophobic surface: 187.813
• Hydrophilic surface: 125.496

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1