AURORAFEINCHEMIE-ZINC05389247

MMsINC code: MMs00475025

• Type: Tautomer
• Formula: C₇H₁₃N
• SMILES: NC1C2C1CCCC2
• InChI: InChI=1/C7H13N/c8-7-5-3-1-2-4-6(5)7/h5-7H,1-4,8H2/t5-,6+,7+

Potential Energy
Epot(MMFF94)=12.5896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.188 g/mol
• logS: -1.16622
• SlogP: 1.1337
• Reactive groups: 0

Topological Properties

• Globularity: 0.246938
• Sterimol/B1: 2.41968
• Sterimol/B2: 3.2374
• Sterimol/B3: 3.65152
• Sterimol/B4: 4.62864
• Sterimol/L: 9.03344

Surface and Volume Properties

• Accessible surface: 304.32
• Positive charged surface: 246.313
• Negative charged surface: 58.0067
• Volume: 129.625
• Hydrophobic surface: 237.02
• Hydrophilic surface: 67.3

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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