PUBCHEM-ZINC05828755

MMsINC code: MMs03404176

• Type: Ionized
• Formula: C₄H₁₁N₂O₂+
• SMILES: OCCC([NH3+])C(=O)N
• InChI: InChI=1/C4H10N2O2/c5-3(1-2-7)4(6)8/h3,7H,1-2,5H2,(H2,6,8)/p+1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=13.5608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.144 g/mol
• logS: 0.4647
• SlogP: -2.5354
• Reactive groups: 0

Topological Properties

• Globularity: 0.134711
• Sterimol/B1: 2.57205
• Sterimol/B2: 3.01241
• Sterimol/B3: 3.24841
• Sterimol/B4: 4.17593
• Sterimol/L: 9.22353

Surface and Volume Properties

• Accessible surface: 299.292
• Positive charged surface: 232.1
• Negative charged surface: 67.1914
• Volume: 116.625
• Hydrophobic surface: 84.8377
• Hydrophilic surface: 214.4543

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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