PUBCHEM-ZINC05963140

MMsINC code: MMs03463470

• Type: Ionized
• Formula: C₅H₁₀NO₃-
• SMILES: O(N)C(C(C)C)C(=O)[O-]
• InChI: InChI=1/C5H11NO3/c1-3(2)4(9-6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=31.3593 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.139 g/mol
• logS: -0.80614
• SlogP: -1.3488
• Reactive groups: 0

Topological Properties

• Globularity: 0.39392
• Sterimol/B1: 2.10962
• Sterimol/B2: 2.63335
• Sterimol/B3: 3.92715
• Sterimol/B4: 5.78635
• Sterimol/L: 8.43375

Surface and Volume Properties

• Accessible surface: 307.35
• Positive charged surface: 186.074
• Negative charged surface: 121.275
• Volume: 124.625
• Hydrophobic surface: 124.28
• Hydrophilic surface: 183.07

Pharmacophoric Properties

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