NCID-ZINC01684541

MMsINC code: MMs02317935

• Type: Tautomer
• Formula: C₇H₁₄ClN
• SMILES: ClC(CNCCCC)=C
• InChI: InChI=1/C7H14ClN/c1-3-4-5-9-6-7(2)8/h9H,2-6H2,1H3

Potential Energy
Epot(MMFF94)=3.81246 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.649 g/mol
• logS: -1.72874
• SlogP: 2.2375
• Reactive groups: 0

Topological Properties

• Globularity: 0.0694482
• Sterimol/B1: 2.56885
• Sterimol/B2: 3.23013
• Sterimol/B3: 3.41054
• Sterimol/B4: 3.72177
• Sterimol/L: 12.991

Surface and Volume Properties

• Accessible surface: 376.85
• Positive charged surface: 237.253
• Negative charged surface: 139.597
• Volume: 161
• Hydrophobic surface: 296.244
• Hydrophilic surface: 80.606

Pharmacophoric Properties

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