PUBCHEM-ZINC06381378

MMsINC code: MMs03695758

• Type: Neutral
• Formula: C₇H₁₇N
• SMILES: NC(CCC)(CC)C
• InChI: InChI=1/C7H17N/c1-4-6-7(3,8)5-2/h4-6,8H2,1-3H3/t7-/m0/s1

Potential Energy
Epot(MMFF94)=11.6578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.22 g/mol
• logS: -1.18229
• SlogP: 1.9139
• Reactive groups: 0

Topological Properties

• Globularity: 0.189476
• Sterimol/B1: 2.92306
• Sterimol/B2: 3.00004
• Sterimol/B3: 3.77377
• Sterimol/B4: 3.84582
• Sterimol/L: 10.8945

Surface and Volume Properties

• Accessible surface: 324.721
• Positive charged surface: 244.463
• Negative charged surface: 80.2579
• Volume: 146.625
• Hydrophobic surface: 223.776
• Hydrophilic surface: 100.945

Pharmacophoric Properties

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