PUBCHEM-ZINC06854820

MMsINC code: MMs03874482

• Type: Neutral
• Formula: C₅H₉NO₅
• SMILES: OC(=O)CN(CC(O)=O)CO
• InChI: InChI=1/C5H9NO5/c7-3-6(1-4(8)9)2-5(10)11/h7H,1-3H2,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=32.9746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 163.129 g/mol
• logS: 1.01693
• SlogP: -1.5926
• Reactive groups: 0

Topological Properties

• Globularity: 0.131389
• Sterimol/B1: 2.54329
• Sterimol/B2: 2.93273
• Sterimol/B3: 3.3472
• Sterimol/B4: 5.51453
• Sterimol/L: 10.3427

Surface and Volume Properties

• Accessible surface: 335.968
• Positive charged surface: 223.691
• Negative charged surface: 112.277
• Volume: 135.875
• Hydrophobic surface: 89.1166
• Hydrophilic surface: 246.8514

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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