PUBCHEM-ZINC02012019

MMsINC code: MMs02849782

• Type: Ionized
• Formula: C₇H₁₈N+
• SMILES: [NH3+]C(CCCC)CC
• InChI: InChI=1/C7H17N/c1-3-5-6-7(8)4-2/h7H,3-6,8H2,1-2H3/p+1/t7-/m0/s1

Potential Energy
Epot(MMFF94)=0.601893 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.228 g/mol
• logS: -1.34591
• SlogP: 1.1971
• Reactive groups: 0

Topological Properties

• Globularity: 0.0809189
• Sterimol/B1: 2.69016
• Sterimol/B2: 3.12125
• Sterimol/B3: 3.25634
• Sterimol/B4: 3.42226
• Sterimol/L: 12.2865

Surface and Volume Properties

• Accessible surface: 354.469
• Positive charged surface: 293.714
• Negative charged surface: 60.7542
• Volume: 151.5
• Hydrophobic surface: 257.856
• Hydrophilic surface: 96.613

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