PUBCHEM-ZINC04530265

MMsINC code: MMs03129384

• 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)=86.7646 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: 0.0487902
• Sterimol/B1: 3.05774
• Sterimol/B2: 3.11881
• Sterimol/B3: 3.17077
• Sterimol/B4: 5.03012
• Sterimol/L: 14.8169

Surface and Volume Properties

• Accessible surface: 443.103
• Positive charged surface: 299.029
• Negative charged surface: 144.074
• Volume: 208.5
• Hydrophobic surface: 126.349
• Hydrophilic surface: 316.754

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