PUBCHEM-ZINC05273678

MMsINC code: MMs03229144

• Type: Neutral
• Formula: C₁₇H₂₃NO₉
• SMILES: O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(Oc1ccccc1)C(O)=O
• InChI: InChI=1/C17H23NO9/c1-9(20)18-13-11(21)7-17(16(24)25,26-10-5-3-2-4-6-10)27-15(13)14(23)12(22)8-19/h2-6,11-15,19,21-23H,7-8H2,1H3,(H,18,20)(H,24,25)/t11-,12+,13-,14+,15-,17+/m0/s1

Potential Energy
Epot(MMFF94)=147.294 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.369 g/mol
• logS: -1.35008
• SlogP: -1.7851
• Reactive groups: 0

Topological Properties

• Globularity: 0.283071
• Sterimol/B1: 3.83077
• Sterimol/B2: 5.35263
• Sterimol/B3: 6.17166
• Sterimol/B4: 6.67301
• Sterimol/L: 14.647

Surface and Volume Properties

• Accessible surface: 577.98
• Positive charged surface: 388.099
• Negative charged surface: 189.882
• Volume: 332.75
• Hydrophobic surface: 338.843
• Hydrophilic surface: 239.137

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 0