BACHEM-ZINC01594572

MMsINC code: MMs00482400

• Type: Ionized
• Formula: C₆H₁₃N₂O₃+
• SMILES: O(C(=O)CNC(=O)C[NH3+])CC
• InChI: InChI=1/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)/p+1

Potential Energy
Epot(MMFF94)=19.9573 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.181 g/mol
• logS: -0.16546
• SlogP: -2.0924
• Reactive groups: 1

Topological Properties

• Globularity: 0.0251601
• Sterimol/B1: 2.38333
• Sterimol/B2: 2.39133
• Sterimol/B3: 2.93802
• Sterimol/B4: 3.78215
• Sterimol/L: 14.2266

Surface and Volume Properties

• Accessible surface: 384.348
• Positive charged surface: 301.977
• Negative charged surface: 82.3707
• Volume: 157.75
• Hydrophobic surface: 180.172
• Hydrophilic surface: 204.176

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