ACROSORGANICS-ZINC06731919

MMsINC code: MMs00019171

• Type: Ionized
• Formula: C₄H₉N₂O₃+
• SMILES: OC(=O)NCC(=O)C[NH3+]
• InChI: InChI=1/C4H8N2O3/c5-1-3(7)2-6-4(8)9/h6H,1-2,5H2,(H,8,9)/p+1

Potential Energy
Epot(MMFF94)=-21.1275 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.127 g/mol
• logS: 0.57408
• SlogP: -1.935
• Reactive groups: 1

Topological Properties

• Globularity: 0.036825
• Sterimol/B1: 2.38985
• Sterimol/B2: 2.39334
• Sterimol/B3: 2.4643
• Sterimol/B4: 3.7749
• Sterimol/L: 11.4305

Surface and Volume Properties

• Accessible surface: 315.85
• Positive charged surface: 234.58
• Negative charged surface: 81.2705
• Volume: 118.625
• Hydrophobic surface: 70.2922
• Hydrophilic surface: 245.5578

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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