NCID-ZINC01669704

MMsINC code: MMs02305761

• Type: Neutral
• Formula: C₅H₁₁NO₃
• SMILES: OC(=O)C(N)(CCO)C
• InChI: InChI=1/C5H11NO3/c1-5(6,2-3-7)4(8)9/h7H,2-3,6H2,1H3,(H,8,9)/t5-/m1/s1

Potential Energy
Epot(MMFF94)=25.5502 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.147 g/mol
• logS: 0.39582
• SlogP: -0.8292
• Reactive groups: 0

Topological Properties

• Globularity: 0.257464
• Sterimol/B1: 2.03265
• Sterimol/B2: 2.81443
• Sterimol/B3: 3.97656
• Sterimol/B4: 4.73071
• Sterimol/L: 10.2824

Surface and Volume Properties

• Accessible surface: 308.816
• Positive charged surface: 216.145
• Negative charged surface: 92.6702
• Volume: 124.875
• Hydrophobic surface: 108.18
• Hydrophilic surface: 200.636

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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