PUBCHEM-ZINC04098727

MMsINC code: MMs03091208

• Type: Neutral
• Formula: C₁₆H₁₈O₈
• SMILES: O(C(=O)\C=C\c1ccc(O)cc1)C1C(O)CC(O)(CC1O)C(O)=O
• InChI: InChI=1/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1

Potential Energy
Epot(MMFF94)=88.4595 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.312 g/mol
• logS: -1.85108
• SlogP: -0.3515
• Reactive groups: 0

Topological Properties

• Globularity: 0.053766
• Sterimol/B1: 2.36737
• Sterimol/B2: 2.55722
• Sterimol/B3: 4.74432
• Sterimol/B4: 5.52992
• Sterimol/L: 19.0954

Surface and Volume Properties

• Accessible surface: 571.526
• Positive charged surface: 340.131
• Negative charged surface: 231.395
• Volume: 296.25
• Hydrophobic surface: 294.57
• Hydrophilic surface: 276.956

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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