PUBCHEM-ZINC05131744

MMsINC code: MMs03206615

• Type: Neutral
• Formula: C₈H₁₁NO₈
• SMILES: OC(=O)C(NC(CC(O)=O)C(O)=O)CC(O)=O
• InChI: InChI=1/C8H11NO8/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t3-,4-/m0/s1

Potential Energy
Epot(MMFF94)=35.1384 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 249.175 g/mol
• logS: 0.89532
• SlogP: -1.5682
• Reactive groups: 0

Topological Properties

• Globularity: 0.407119
• Sterimol/B1: 3.34074
• Sterimol/B2: 3.44741
• Sterimol/B3: 4.6994
• Sterimol/B4: 5.18702
• Sterimol/L: 11.1941

Surface and Volume Properties

• Accessible surface: 419.468
• Positive charged surface: 257.762
• Negative charged surface: 161.706
• Volume: 194.625
• Hydrophobic surface: 90.7889
• Hydrophilic surface: 328.6791

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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