NCID-ZINC01848602

MMsINC code: MMs02371436

• Type: Neutral
• Formula: C₅H₁₁NO₃
• 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)/t4-/m1/s1

Potential Energy
Epot(MMFF94)=32.7874 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.147 g/mol
• logS: -0.54569
• SlogP: -0.0141
• Reactive groups: 0

Topological Properties

• Globularity: 0.38336
• Sterimol/B1: 2.52774
• Sterimol/B2: 2.53132
• Sterimol/B3: 4.33066
• Sterimol/B4: 5.09041
• Sterimol/L: 8.69469

Surface and Volume Properties

• Accessible surface: 308.407
• Positive charged surface: 205.217
• Negative charged surface: 103.19
• Volume: 127.5
• Hydrophobic surface: 119.216
• Hydrophilic surface: 189.191

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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