AURORAFEINCHEMIE-ZINC05389247

MMsINC code: MMs00475024

• Type: Neutral
• Formula: C₇H₁₄N+
• SMILES: [NH3+]C1C2C1CCCC2
• InChI: InChI=1/C7H13N/c8-7-5-3-1-2-4-6(5)7/h5-7H,1-4,8H2/p+1/t5-,6+,7+

Potential Energy
Epot(MMFF94)=11.5586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.196 g/mol
• logS: -1.14183
• SlogP: 0.4169
• Reactive groups: 0

Topological Properties

• Globularity: 0.210449
• Sterimol/B1: 2.5269
• Sterimol/B2: 3.17661
• Sterimol/B3: 3.45618
• Sterimol/B4: 4.63319
• Sterimol/L: 9.0051

Surface and Volume Properties

• Accessible surface: 307.53
• Positive charged surface: 268.582
• Negative charged surface: 38.9483
• Volume: 129.875
• Hydrophobic surface: 229.454
• Hydrophilic surface: 78.076

Pharmacophoric Properties

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