PUBCHEM-ZINC02047357

MMsINC code: MMs02865353

• Type: Ionized
• Formula: C₄H₁₀NO+
• SMILES: O=CC([NH3+])CC
• InChI: InChI=1/C4H9NO/c1-2-4(5)3-6/h3-4H,2,5H2,1H3/p+1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=7.51134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 88.13 g/mol
• logS: 0.18096
• SlogP: -0.7942
• Reactive groups: 1

Topological Properties

• Globularity: 0.184182
• Sterimol/B1: 2.88829
• Sterimol/B2: 2.94352
• Sterimol/B3: 3.25244
• Sterimol/B4: 3.51725
• Sterimol/L: 8.87401

Surface and Volume Properties

• Accessible surface: 266.685
• Positive charged surface: 208.409
• Negative charged surface: 58.2761
• Volume: 99
• Hydrophobic surface: 128.035
• Hydrophilic surface: 138.65

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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