AURORAFEINCHEMIE-ZINC04721345

MMsINC code: MMs00470338

• Type: Neutral
• Formula: C₄H₉ClN+
• SMILES: ClC\C=C/C[NH3+]
• InChI: InChI=1/C4H8ClN/c5-3-1-2-4-6/h1-2H,3-4,6H2/p+1/b2-1-

Potential Energy
Epot(MMFF94)=-1.51771 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 106.576 g/mol
• logS: -0.52861
• SlogP: 0.0233
• Reactive groups: 1

Topological Properties

• Globularity: 0.173294
• Sterimol/B1: 2.70244
• Sterimol/B2: 2.81363
• Sterimol/B3: 3.20378
• Sterimol/B4: 3.53614
• Sterimol/L: 8.95283

Surface and Volume Properties

• Accessible surface: 288.333
• Positive charged surface: 194.697
• Negative charged surface: 93.6361
• Volume: 108.375
• Hydrophobic surface: 103.901
• Hydrophilic surface: 184.432

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