NCID-ZINC01697674

MMsINC code: MMs02328184

• Type: Ionized
• Formula: C₇H₁₇N₂O₂+
• SMILES: O(CC)C(=O)NCC[NH+](C)C
• InChI: InChI=1/C7H16N2O2/c1-4-11-7(10)8-5-6-9(2)3/h4-6H2,1-3H3,(H,8,10)/p+1

Potential Energy
Epot(MMFF94)=-3.99735 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.225 g/mol
• logS: -0.04064
• SlogP: -1.123
• Reactive groups: 0

Topological Properties

• Globularity: 0.0793851
• Sterimol/B1: 3.19718
• Sterimol/B2: 3.25535
• Sterimol/B3: 3.34812
• Sterimol/B4: 3.79216
• Sterimol/L: 13.7155

Surface and Volume Properties

• Accessible surface: 404.342
• Positive charged surface: 354.525
• Negative charged surface: 49.8175
• Volume: 175.375
• Hydrophobic surface: 260.645
• Hydrophilic surface: 143.697

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