NCID-ZINC01720961

MMsINC code: MMs02345862

• Type: Ionized
• Formula: C₆H₁₃N₂O₄+
• SMILES: O(C(=O)CNC(=O)C[NH3+])CCO
• InChI: InChI=1/C6H12N2O4/c7-3-5(10)8-4-6(11)12-2-1-9/h9H,1-4,7H2,(H,8,10)/p+1

Potential Energy
Epot(MMFF94)=27.532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 177.18 g/mol
• logS: 0.36429
• SlogP: -3.12
• Reactive groups: 1

Topological Properties

• Globularity: 0.0325247
• Sterimol/B1: 2.87331
• Sterimol/B2: 2.87524
• Sterimol/B3: 3.06357
• Sterimol/B4: 3.73839
• Sterimol/L: 14.18

Surface and Volume Properties

• Accessible surface: 398.733
• Positive charged surface: 317.769
• Negative charged surface: 80.9632
• Volume: 162.5
• Hydrophobic surface: 173.133
• Hydrophilic surface: 225.6

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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