SIAL-ZINC04828834

MMsINC code: MMs03926229

• Type: Ionized
• Formula: C₆H₁₆NO₂+
• SMILES: OCC(CC)(C[NH3+])CO
• InChI: InChI=1/C6H15NO2/c1-2-6(3-7,4-8)5-9/h8-9H,2-5,7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=4.00976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.199 g/mol
• logS: 0.35425
• SlogP: -1.3907
• Reactive groups: 0

Topological Properties

• Globularity: 0.450617
• Sterimol/B1: 2.24601
• Sterimol/B2: 2.64283
• Sterimol/B3: 3.82115
• Sterimol/B4: 5.35645
• Sterimol/L: 7.95125

Surface and Volume Properties

• Accessible surface: 319.92
• Positive charged surface: 269.103
• Negative charged surface: 50.8175
• Volume: 144.625
• Hydrophobic surface: 167.832
• Hydrophilic surface: 152.088

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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