PUBCHEM-ZINC04533789

MMsINC code: MMs03130792

• Type: Neutral
• Formula: C₁₁H₁₉NO₈
• SMILES: O(C(C(NC(=O)C)C=O)C(O)C(O)CO)C(C(O)=O)C
• InChI: InChI=1/C11H19NO8/c1-5(11(18)19)20-10(9(17)8(16)4-14)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)/t5-,7-,8-,9-,10+/m1/s1

Potential Energy
Epot(MMFF94)=85.5811 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.272 g/mol
• logS: 0.33891
• SlogP: -2.7376
• Reactive groups: 1

Topological Properties

• Globularity: 0.226855
• Sterimol/B1: 2.15313
• Sterimol/B2: 2.7775
• Sterimol/B3: 4.78301
• Sterimol/B4: 8.84871
• Sterimol/L: 12.5731

Surface and Volume Properties

• Accessible surface: 495.659
• Positive charged surface: 316.296
• Negative charged surface: 179.362
• Volume: 253.875
• Hydrophobic surface: 212.813
• Hydrophilic surface: 282.846

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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