SIAL-ZINC02168344

MMsINC code: MMs03914064

• Type: Ionized
• Formula: C₅H₁₁N₂O₃+
• SMILES: O(C(=O)CNC(=O)C[NH3+])C
• InChI: InChI=1/C5H10N2O3/c1-10-5(9)3-7-4(8)2-6/h2-3,6H2,1H3,(H,7,8)/p+1

Potential Energy
Epot(MMFF94)=22.2278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.154 g/mol
• logS: 0.16175
• SlogP: -2.4825
• Reactive groups: 1

Topological Properties

• Globularity: 0.0293741
• Sterimol/B1: 2.38257
• Sterimol/B2: 2.40514
• Sterimol/B3: 3.01345
• Sterimol/B4: 3.45925
• Sterimol/L: 12.8965

Surface and Volume Properties

• Accessible surface: 350.713
• Positive charged surface: 288.773
• Negative charged surface: 61.94
• Volume: 137.625
• Hydrophobic surface: 166.402
• Hydrophilic surface: 184.311

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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