NCID-ZINC01634338

MMsINC code: MMs02278393

• Type: Ionized
• Formula: C₅H₁₃N₂O₂+
• SMILES: O(CC[NH+](C)C)C(=O)N
• InChI: InChI=1/C5H12N2O2/c1-7(2)3-4-9-5(6)8/h3-4H2,1-2H3,(H2,6,8)/p+1

Potential Energy
Epot(MMFF94)=-9.77328 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.171 g/mol
• logS: 0.18058
• SlogP: -1.7738
• Reactive groups: 0

Topological Properties

• Globularity: 0.199871
• Sterimol/B1: 2.09048
• Sterimol/B2: 2.95125
• Sterimol/B3: 3.57605
• Sterimol/B4: 4.75719
• Sterimol/L: 10.3959

Surface and Volume Properties

• Accessible surface: 338.033
• Positive charged surface: 293.306
• Negative charged surface: 44.7272
• Volume: 137.875
• Hydrophobic surface: 159.997
• Hydrophilic surface: 178.036

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