ACROSORGANICS-ZINC02034377

MMsINC code: MMs00012515

• Type: Neutral
• Formula: C₆H₁₆N+
• SMILES: [NH3+]CC(CC)CC
• InChI: InChI=1/C6H15N/c1-3-6(4-2)5-7/h6H,3-5,7H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=5.39935 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.201 g/mol
• logS: -1.0187
• SlogP: 0.6645
• Reactive groups: 0

Topological Properties

• Globularity: 0.198922
• Sterimol/B1: 2.49483
• Sterimol/B2: 2.57661
• Sterimol/B3: 3.07185
• Sterimol/B4: 5.90077
• Sterimol/L: 9.09648

Surface and Volume Properties

• Accessible surface: 315.177
• Positive charged surface: 266.414
• Negative charged surface: 48.7634
• Volume: 133
• Hydrophobic surface: 202.968
• Hydrophilic surface: 112.209

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