PUBCHEM-ZINC05828346

MMsINC code: MMs03403864

• Type: Ionized
• Formula: C₅H₁₁N₂O₂+
• SMILES: O=C(N)CCC([NH3+])C=O
• InChI: InChI=1/C5H10N2O2/c6-4(3-8)1-2-5(7)9/h3-4H,1-2,6H2,(H2,7,9)/p+1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=2.96542 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.155 g/mol
• logS: 0.34769
• SlogP: -1.9387
• Reactive groups: 1

Topological Properties

• Globularity: 0.0912108
• Sterimol/B1: 2.58752
• Sterimol/B2: 2.86131
• Sterimol/B3: 3.07761
• Sterimol/B4: 3.99828
• Sterimol/L: 11.1004

Surface and Volume Properties

• Accessible surface: 319.43
• Positive charged surface: 242.881
• Negative charged surface: 76.5494
• Volume: 128.5
• Hydrophobic surface: 91.4441
• Hydrophilic surface: 227.9859

Pharmacophoric Properties

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