PUBCHEM-ZINC04530267

MMsINC code: MMs03129388

• Type: Neutral
• Formula: C₈H₁₅NO₈
• SMILES: OC(C(O)C(O)CO)C(O)C(=O)NCC(O)=O
• InChI: InChI=1/C8H15NO8/c10-2-3(11)5(14)6(15)7(16)8(17)9-1-4(12)13/h3,5-7,10-11,14-16H,1-2H2,(H,9,17)(H,12,13)/t3-,5+,6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=85.1022 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 253.207 g/mol
• logS: 1.25375
• SlogP: -4.3769
• Reactive groups: 0

Topological Properties

• Globularity: 0.0597616
• Sterimol/B1: 3.09843
• Sterimol/B2: 3.36045
• Sterimol/B3: 3.38988
• Sterimol/B4: 5.01779
• Sterimol/L: 14.7162

Surface and Volume Properties

• Accessible surface: 441.172
• Positive charged surface: 294.245
• Negative charged surface: 146.928
• Volume: 207.25
• Hydrophobic surface: 127.907
• Hydrophilic surface: 313.265

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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