NCID-ZINC01848602

MMsINC code: MMs02371437

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=30.507 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: 0.397706
• Sterimol/B1: 2.38213
• Sterimol/B2: 3.73483
• Sterimol/B3: 4.48653
• Sterimol/B4: 4.89255
• Sterimol/L: 8.68913

Surface and Volume Properties

• Accessible surface: 307.92
• Positive charged surface: 189.844
• Negative charged surface: 118.076
• Volume: 127
• Hydrophobic surface: 125.953
• Hydrophilic surface: 181.967

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