ASINEX-ZINC02508704

MMsINC code: MMs00274090

• Type: Neutral
• Formula: C₄H₉ClN+
• SMILES: Cl\C(=C\C[NH3+])\C
• InChI: InChI=1/C4H8ClN/c1-4(5)2-3-6/h2H,3,6H2,1H3/p+1/b4-2-

Potential Energy
Epot(MMFF94)=-6.4268 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 106.576 g/mol
• logS: -0.60152
• SlogP: 0.4798
• Reactive groups: 0

Topological Properties

• Globularity: 0.116612
• Sterimol/B1: 2.57283
• Sterimol/B2: 3.07775
• Sterimol/B3: 3.21919
• Sterimol/B4: 3.8122
• Sterimol/L: 8.93503

Surface and Volume Properties

• Accessible surface: 286.301
• Positive charged surface: 193.557
• Negative charged surface: 92.7439
• Volume: 107.75
• Hydrophobic surface: 197.692
• Hydrophilic surface: 88.609

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