PUBCHEM-ZINC04792586

MMsINC code: MMs03171797

• Type: Neutral
• Formula: C₇H₁₇N
• SMILES: N(C(C)C)CCCC
• InChI: InChI=1/C7H17N/c1-4-5-6-8-7(2)3/h7-8H,4-6H2,1-3H3

Potential Energy
Epot(MMFF94)=-4.36428 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.22 g/mol
• logS: -1.0561
• SlogP: 1.7845
• Reactive groups: 0

Topological Properties

• Globularity: 0.0824064
• Sterimol/B1: 2.59345
• Sterimol/B2: 3.20046
• Sterimol/B3: 3.39521
• Sterimol/B4: 3.67628
• Sterimol/L: 12.0374

Surface and Volume Properties

• Accessible surface: 353.016
• Positive charged surface: 274.463
• Negative charged surface: 78.5526
• Volume: 149.25
• Hydrophobic surface: 273.2
• Hydrophilic surface: 79.816

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