NCID-ZINC01641740

MMsINC code: MMs02283724

• Type: Ionized
• Formula: C₆H₁₆NO+
• SMILES: OCCC(CC)C[NH3+]
• InChI: InChI=1/C6H15NO/c1-2-6(5-7)3-4-8/h6,8H,2-5,7H2,1H3/p+1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=8.46681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.2 g/mol
• logS: -0.1755
• SlogP: -0.3631
• Reactive groups: 0

Topological Properties

• Globularity: 0.208182
• Sterimol/B1: 2.48485
• Sterimol/B2: 2.52009
• Sterimol/B3: 3.48534
• Sterimol/B4: 5.55436
• Sterimol/L: 10.026

Surface and Volume Properties

• Accessible surface: 324.968
• Positive charged surface: 272.128
• Negative charged surface: 52.84
• Volume: 140
• Hydrophobic surface: 184.548
• Hydrophilic surface: 140.42

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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