PUBCHEM-ZINC06905472

MMsINC code: MMs03896152

• Type: Neutral
• Formula: C₁₆H₂₃NO₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc(cc1OC)CO
• InChI: InChI=1/C16H23NO8/c1-8(20)17-13-15(22)14(21)12(7-19)25-16(13)24-10-4-3-9(6-18)5-11(10)23-2/h3-5,12-16,18-19,21-22H,6-7H2,1-2H3,(H,17,20)/t12-,13-,14+,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=121.999 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.359 g/mol
• logS: -1.00118
• SlogP: -1.2236
• Reactive groups: 0

Topological Properties

• Globularity: 0.123841
• Sterimol/B1: 2.30842
• Sterimol/B2: 2.77
• Sterimol/B3: 4.89761
• Sterimol/B4: 10.7482
• Sterimol/L: 14.5951

Surface and Volume Properties

• Accessible surface: 601.695
• Positive charged surface: 453.97
• Negative charged surface: 147.725
• Volume: 317.75
• Hydrophobic surface: 368.73
• Hydrophilic surface: 232.965

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