PUBCHEM-ZINC05807704

MMsINC code: MMs03393858

• Type: Ionized
• Formula: C₅H₁₁N₂O₂-
• SMILES: O=C([O-])C(N(N)CC)C
• InChI: InChI=1/C5H12N2O2/c1-3-7(6)4(2)5(8)9/h4H,3,6H2,1-2H3,(H,8,9)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=41.6722 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.155 g/mol
• logS: -0.24812
• SlogP: -1.6796
• Reactive groups: 0

Topological Properties

• Globularity: 0.231611
• Sterimol/B1: 3.27328
• Sterimol/B2: 3.36431
• Sterimol/B3: 3.43253
• Sterimol/B4: 3.63331
• Sterimol/L: 9.6959

Surface and Volume Properties

• Accessible surface: 308.329
• Positive charged surface: 191.247
• Negative charged surface: 117.082
• Volume: 129.25
• Hydrophobic surface: 149.913
• Hydrophilic surface: 158.416

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1