NCID-ZINC01605229

MMsINC code: MMs02257492

• Type: Ionized
• Formula: C₇H₁₆NO₂+
• SMILES: O(C(=O)C[NH2+]C(C)C)CC
• InChI: InChI=1/C7H15NO2/c1-4-10-7(9)5-8-6(2)3/h6,8H,4-5H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=14.8653 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.21 g/mol
• logS: -0.72289
• SlogP: -0.4787
• Reactive groups: 1

Topological Properties

• Globularity: 0.0497847
• Sterimol/B1: 2.81077
• Sterimol/B2: 3.00768
• Sterimol/B3: 3.21656
• Sterimol/B4: 3.83826
• Sterimol/L: 13.2588

Surface and Volume Properties

• Accessible surface: 381.942
• Positive charged surface: 292.29
• Negative charged surface: 89.6526
• Volume: 162
• Hydrophobic surface: 255.316
• Hydrophilic surface: 126.626

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