PUBCHEM-ZINC03581356

MMsINC code: MMs03017032

• Type: Ionized
• Formula: C₄H₁₀NO₂+
• SMILES: OC(C([NH3+])C=O)C
• InChI: InChI=1/C4H9NO2/c1-3(7)4(5)2-6/h2-4,7H,5H2,1H3/p+1/t3-,4-/m1/s1

Potential Energy
Epot(MMFF94)=10.9251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.129 g/mol
• logS: 0.58527
• SlogP: -1.8234
• Reactive groups: 1

Topological Properties

• Globularity: 0.322212
• Sterimol/B1: 2.54422
• Sterimol/B2: 3.33861
• Sterimol/B3: 3.59871
• Sterimol/B4: 3.84231
• Sterimol/L: 8.86933

Surface and Volume Properties

• Accessible surface: 274.701
• Positive charged surface: 212.186
• Negative charged surface: 62.5149
• Volume: 105.875
• Hydrophobic surface: 103.969
• Hydrophilic surface: 170.732

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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