PUBCHEM-ZINC06905420

MMsINC code: MMs03896108

• 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)=115.939 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: 0.116402
• Sterimol/B1: 2.50675
• Sterimol/B2: 2.91528
• Sterimol/B3: 5.17637
• Sterimol/B4: 8.83844
• Sterimol/L: 14.4627

Surface and Volume Properties

• Accessible surface: 604.995
• Positive charged surface: 455.013
• Negative charged surface: 149.982
• Volume: 318.125
• Hydrophobic surface: 373.268
• Hydrophilic surface: 231.727

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