PUBCHEM-ZINC05837742

MMsINC code: MMs03408939

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

Potential Energy
Epot(MMFF94)=4.37282 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.228 g/mol
• logS: -1.84737
• SlogP: 1.0546
• Reactive groups: 0

Topological Properties

• Globularity: 0.0821294
• Sterimol/B1: 2.49331
• Sterimol/B2: 2.81084
• Sterimol/B3: 2.96287
• Sterimol/B4: 4.55758
• Sterimol/L: 12.0494

Surface and Volume Properties

• Accessible surface: 349.778
• Positive charged surface: 301.137
• Negative charged surface: 48.6412
• Volume: 150
• Hydrophobic surface: 231.011
• Hydrophilic surface: 118.767

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