ASINEX-ZINC01781039

MMsINC code: MMs00257246

• Type: Ionized
• Formula: C₅H₉N₂O₃-
• SMILES: O=C([O-])CCCNC(=O)N
• InChI: InChI=1/C5H10N2O3/c6-5(10)7-3-1-2-4(8)9/h1-3H2,(H,8,9)(H3,6,7,10)/p-1

Potential Energy
Epot(MMFF94)=-31.7655 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.138 g/mol
• logS: -0.0503
• SlogP: -1.8152
• Reactive groups: 0

Topological Properties

• Globularity: 0.0352588
• Sterimol/B1: 2.36996
• Sterimol/B2: 2.37023
• Sterimol/B3: 3.1462
• Sterimol/B4: 3.75084
• Sterimol/L: 12.4097

Surface and Volume Properties

• Accessible surface: 331.988
• Positive charged surface: 209.995
• Negative charged surface: 121.993
• Volume: 132
• Hydrophobic surface: 101.439
• Hydrophilic surface: 230.549

Pharmacophoric Properties

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