PUBCHEM-ZINC05963239

MMsINC code: MMs03463595

• Type: Neutral
• Formula: C₅H₁₀NO₂-
• SMILES: OC(=O)C([NH-])C(C)C
• InChI: InChI=1/C5H10NO2/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/q-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=38.552 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.14 g/mol
• logS: -0.03288
• SlogP: 0.3785
• Reactive groups: 0

Topological Properties

• Globularity: 0.320334
• Sterimol/B1: 1.969
• Sterimol/B2: 2.48353
• Sterimol/B3: 4.41448
• Sterimol/B4: 4.69071
• Sterimol/L: 8.86049

Surface and Volume Properties

• Accessible surface: 287.935
• Positive charged surface: 176.104
• Negative charged surface: 111.831
• Volume: 115.5
• Hydrophobic surface: 120.783
• Hydrophilic surface: 167.152

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• Acid groups: 1
• 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