PUBCHEM-ZINC05858231

MMsINC code: MMs03420974

• Type: Neutral
• Formula: C₁₆H₁₇NO₈
• SMILES: O1c2c(OC1)cc1C3C(NC(=O)c1c2)C(O)C(O)C(OC(=O)C)C3O
• InChI: InChI=1/C16H17NO8/c1-5(18)25-15-12(19)10-6-2-8-9(24-4-23-8)3-7(6)16(22)17-11(10)13(20)14(15)21/h2-3,10-15,19-21H,4H2,1H3,(H,17,22)/t10-,11-,12-,13+,14+,15+/m1/s1

Potential Energy
Epot(MMFF94)=106.945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.311 g/mol
• logS: -1.50129
• SlogP: -1.3611
• Reactive groups: 0

Topological Properties

• Globularity: 0.154447
• Sterimol/B1: 2.21161
• Sterimol/B2: 2.24114
• Sterimol/B3: 6.0202
• Sterimol/B4: 7.24626
• Sterimol/L: 14.7734

Surface and Volume Properties

• Accessible surface: 529.197
• Positive charged surface: 355.016
• Negative charged surface: 174.181
• Volume: 289.25
• Hydrophobic surface: 270.928
• Hydrophilic surface: 258.269

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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