PUBCHEM-ZINC06905795

MMsINC code: MMs03896398

• Type: Neutral
• Formula: C₁₇H₂₂N₂O₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc(cc1C(=O)N)C(=O)C
• InChI: InChI=1/C17H22N2O8/c1-7(21)9-3-4-11(10(5-9)16(18)25)26-17-13(19-8(2)22)15(24)14(23)12(6-20)27-17/h3-5,12-15,17,20,23-24H,6H2,1-2H3,(H2,18,25)(H,19,22)/t12-,13-,14+,15-,17+/m0/s1

Potential Energy
Epot(MMFF94)=114.622 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.369 g/mol
• logS: -1.74417
• SlogP: -1.6894
• Reactive groups: 0

Topological Properties

• Globularity: 0.235775
• Sterimol/B1: 2.88247
• Sterimol/B2: 5.7685
• Sterimol/B3: 6.07203
• Sterimol/B4: 6.84333
• Sterimol/L: 14.488

Surface and Volume Properties

• Accessible surface: 607.549
• Positive charged surface: 399.363
• Negative charged surface: 208.186
• Volume: 330.625
• Hydrophobic surface: 309.593
• Hydrophilic surface: 297.956

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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