PUBCHEM-ZINC02034124

MMsINC code: MMs02860460

• Type: Ionized
• Formula: C₇H₁₈N+
• SMILES: [NH3+]CC(CCCC)C
• InChI: InChI=1/C7H17N/c1-3-4-5-7(2)6-8/h7H,3-6,8H2,1-2H3/p+1/t7-/m1/s1

Potential Energy
Epot(MMFF94)=3.54944 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.228 g/mol
• logS: -1.53392
• SlogP: 1.0546
• Reactive groups: 0

Topological Properties

• Globularity: 0.0828419
• Sterimol/B1: 2.57884
• Sterimol/B2: 3.17394
• Sterimol/B3: 3.42919
• Sterimol/B4: 3.55228
• Sterimol/L: 11.9811

Surface and Volume Properties

• Accessible surface: 353.469
• Positive charged surface: 301.347
• Negative charged surface: 52.1219
• Volume: 151.5
• Hydrophobic surface: 239.833
• Hydrophilic surface: 113.636

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1