NCID-ZINC01721747

MMsINC code: MMs02346381

• Type: Ionized
• Formula: C₇H₁₆NO₂+
• SMILES: O(C(=O)C(C[NH3+])(C)C)CC
• InChI: InChI=1/C7H15NO2/c1-4-10-6(9)7(2,3)5-8/h4-5,8H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=6.47489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.21 g/mol
• logS: -0.27835
• SlogP: -0.1824
• Reactive groups: 0

Topological Properties

• Globularity: 0.149797
• Sterimol/B1: 2.78551
• Sterimol/B2: 3.6515
• Sterimol/B3: 3.65562
• Sterimol/B4: 4.05445
• Sterimol/L: 11.7812

Surface and Volume Properties

• Accessible surface: 358.964
• Positive charged surface: 284.974
• Negative charged surface: 73.9902
• Volume: 158.5
• Hydrophobic surface: 216.287
• Hydrophilic surface: 142.677

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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