NCID-ZINC01679212

MMsINC code: MMs02313834

• Type: Ionized
• Formula: C₅H₁₃N₂O₂+
• SMILES: O(CC)C(=O)NCC[NH3+]
• InChI: InChI=1/C5H12N2O2/c1-2-9-5(8)7-4-3-6/h2-4,6H2,1H3,(H,7,8)/p+1

Potential Energy
Epot(MMFF94)=-12.8168 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.171 g/mol
• logS: 0.16589
• SlogP: -1.0256
• Reactive groups: 0

Topological Properties

• Globularity: 0.0546101
• Sterimol/B1: 2.75313
• Sterimol/B2: 3.03585
• Sterimol/B3: 3.13738
• Sterimol/B4: 3.21025
• Sterimol/L: 12.3079

Surface and Volume Properties

• Accessible surface: 353.456
• Positive charged surface: 301.394
• Negative charged surface: 52.0617
• Volume: 138.25
• Hydrophobic surface: 183.482
• Hydrophilic surface: 169.974

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