NCID-ZINC01639901

MMsINC code: MMs02282036

• Type: Ionized
• Formula: C₆H₁₂NO+
• SMILES: OCC[NH+](CC#C)C
• InChI: InChI=1/C6H11NO/c1-3-4-7(2)5-6-8/h1,8H,4-6H2,2H3/p+1

Potential Energy
Epot(MMFF94)=7.81872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.168 g/mol
• logS: -0.18015
• SlogP: -1.87339
• Reactive groups: 0

Topological Properties

• Globularity: 0.250357
• Sterimol/B1: 2.19648
• Sterimol/B2: 2.39214
• Sterimol/B3: 3.78443
• Sterimol/B4: 5.1188
• Sterimol/L: 10.0712

Surface and Volume Properties

• Accessible surface: 320.117
• Positive charged surface: 239.561
• Negative charged surface: 80.5559
• Volume: 134.125
• Hydrophobic surface: 227.115
• Hydrophilic surface: 93.002

Pharmacophoric Properties

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