ALFAAESAR-ZINC02003925

MMsINC code: MMs00022316

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

Potential Energy
Epot(MMFF94)=2.90044 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.255 g/mol
• logS: -2.36259
• SlogP: 1.4447
• Reactive groups: 0

Topological Properties

• Globularity: 0.0548931
• Sterimol/B1: 2.21601
• Sterimol/B2: 2.57797
• Sterimol/B3: 3.21813
• Sterimol/B4: 4.74717
• Sterimol/L: 13.3068

Surface and Volume Properties

• Accessible surface: 387.247
• Positive charged surface: 335.964
• Negative charged surface: 51.2826
• Volume: 170.375
• Hydrophobic surface: 267.989
• Hydrophilic surface: 119.258

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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