PUBCHEM-ZINC05841423

MMsINC code: MMs03410964

• Type: Ionized
• Formula: C₇H₁₈N+
• SMILES: [NH3+]C(C(CCC)C)C
• InChI: InChI=1/C7H17N/c1-4-5-6(2)7(3)8/h6-7H,4-5,8H2,1-3H3/p+1/t6-,7+/m0/s1

Potential Energy
Epot(MMFF94)=7.60029 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.228 g/mol
• logS: -1.34591
• SlogP: 1.053
• Reactive groups: 0

Topological Properties

• Globularity: 0.17456
• Sterimol/B1: 2.87958
• Sterimol/B2: 2.94802
• Sterimol/B3: 3.45925
• Sterimol/B4: 4.14907
• Sterimol/L: 10.7049

Surface and Volume Properties

• Accessible surface: 340.866
• Positive charged surface: 277.565
• Negative charged surface: 63.301
• Volume: 151
• Hydrophobic surface: 222.854
• Hydrophilic surface: 118.012

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