NCID-ZINC04429993

MMsINC code: MMs02387941

• Type: Neutral
• Formula: C₅H₁₃NO₄
• SMILES: OC(C(O)CN)C(O)CO
• InChI: InChI=1/C5H13NO4/c6-1-3(8)5(10)4(9)2-7/h3-5,7-10H,1-2,6H2/t3-,4+,5-/m0/s1

Potential Energy
Epot(MMFF94)=56.6775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.162 g/mol
• logS: 1.52826
• SlogP: -2.9799
• Reactive groups: 0

Topological Properties

• Globularity: 0.102872
• Sterimol/B1: 2.49166
• Sterimol/B2: 3.20564
• Sterimol/B3: 3.38135
• Sterimol/B4: 3.67836
• Sterimol/L: 11.6344

Surface and Volume Properties

• Accessible surface: 332.137
• Positive charged surface: 256.047
• Negative charged surface: 76.0906
• Volume: 139.375
• Hydrophobic surface: 111.802
• Hydrophilic surface: 220.335

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1