ACDBLOCKS-ZINC04235044

MMsINC code: MMs00002338

• Type: Ionized
• Formula: C₆H₉N₂O₃-
• SMILES: O=C1NCCN(C1)CC(=O)[O-]
• InChI: InChI=1/C6H10N2O3/c9-5-3-8(2-1-7-5)4-6(10)11/h1-4H2,(H,7,9)(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=62.2762 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.149 g/mol
• logS: -0.06613
• SlogP: -2.8319
• Reactive groups: 0

Topological Properties

• Globularity: 0.135973
• Sterimol/B1: 2.81024
• Sterimol/B2: 3.09024
• Sterimol/B3: 3.18473
• Sterimol/B4: 5.32108
• Sterimol/L: 9.67136

Surface and Volume Properties

• Accessible surface: 322.615
• Positive charged surface: 211.191
• Negative charged surface: 111.424
• Volume: 138.625
• Hydrophobic surface: 153.839
• Hydrophilic surface: 168.776

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• 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