OAKWOOD-ZINC02006936

MMsINC code: MMs02543276

• Type: Neutral
• Formula: C₇H₁₇N
• SMILES: NC(CCC)CCC
• InChI: InChI=1/C7H17N/c1-3-5-7(8)6-4-2/h7H,3-6,8H2,1-2H3

Potential Energy
Epot(MMFF94)=-1.70658 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.22 g/mol
• logS: -1.3703
• SlogP: 1.9139
• Reactive groups: 0

Topological Properties

• Globularity: 0.0851362
• Sterimol/B1: 2.50692
• Sterimol/B2: 2.68067
• Sterimol/B3: 3.02255
• Sterimol/B4: 4.22559
• Sterimol/L: 12.2344

Surface and Volume Properties

• Accessible surface: 343.069
• Positive charged surface: 270.885
• Negative charged surface: 72.1841
• Volume: 146
• Hydrophobic surface: 252.6
• Hydrophilic surface: 90.469

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