ACROSORGANICS-ZINC02014816

MMsINC code: MMs00012324

• Type: Tautomer
• Formula: C₈H₂₀N+
• SMILES: [NH3+]C(CCCCCC)C
• InChI: InChI=1/C8H19N/c1-3-4-5-6-7-8(2)9/h8H,3-7,9H2,1-2H3/p+1/t8-/m0/s1

Potential Energy
Epot(MMFF94)=0.165819 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.255 g/mol
• logS: -2.17458
• SlogP: 1.5872
• Reactive groups: 0

Topological Properties

• Globularity: 0.0545729
• Sterimol/B1: 2.8498
• Sterimol/B2: 2.90026
• Sterimol/B3: 3.05166
• Sterimol/B4: 3.5676
• Sterimol/L: 13.5975

Surface and Volume Properties

• Accessible surface: 385.593
• Positive charged surface: 327.991
• Negative charged surface: 57.6019
• Volume: 170
• Hydrophobic surface: 283.898
• Hydrophilic surface: 101.695

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