ACROSORGANICS-ZINC02567982

MMsINC code: MMs00014522

• Type: Neutral
• Formula: C₇H₁₄N+
• SMILES: [NH3+]C(CC)(CC)C#C
• InChI: InChI=1/C7H13N/c1-4-7(8,5-2)6-3/h1H,5-6,8H2,2-3H3/p+1

Potential Energy
Epot(MMFF94)=-0.0444569 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.196 g/mol
• logS: -1.23412
• SlogP: 0.420308
• Reactive groups: 0

Topological Properties

• Globularity: 0.290987
• Sterimol/B1: 2.99122
• Sterimol/B2: 3.15522
• Sterimol/B3: 3.44922
• Sterimol/B4: 5.40614
• Sterimol/L: 9.81036

Surface and Volume Properties

• Accessible surface: 323.605
• Positive charged surface: 224.242
• Negative charged surface: 99.3629
• Volume: 141.5
• Hydrophobic surface: 233.238
• Hydrophilic surface: 90.367

Pharmacophoric Properties

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