NCID-ZINC01671855

MMsINC code: MMs02307952

• Type: Neutral
• Formula: C₆H₁₃NO₃
• SMILES: O(C(=O)CC(O)CN)CC
• InChI: InChI=1/C6H13NO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4,7H2,1H3/t5-/m1/s1

Potential Energy
Epot(MMFF94)=17.0531 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.174 g/mol
• logS: 0.30334
• SlogP: -0.7408
• Reactive groups: 1

Topological Properties

• Globularity: 0.0602332
• Sterimol/B1: 2.50982
• Sterimol/B2: 2.66128
• Sterimol/B3: 3.14349
• Sterimol/B4: 3.51313
• Sterimol/L: 13.0839

Surface and Volume Properties

• Accessible surface: 360.222
• Positive charged surface: 275.161
• Negative charged surface: 85.061
• Volume: 148.125
• Hydrophobic surface: 196.339
• Hydrophilic surface: 163.883

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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