PUBCHEM-ZINC03804525

MMsINC code: MMs03076798

• Type: Neutral
• Formula: C₁₆H₁₈O₈
• SMILES: O(C(=O)\C=C\c1ccc(O)cc1)C1CC(O)(CC(O)C1O)C(O)=O
• InChI: InChI=1/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1

Potential Energy
Epot(MMFF94)=94.8142 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: 0.0450038
• Sterimol/B1: 2.59736
• Sterimol/B2: 3.1073
• Sterimol/B3: 4.32456
• Sterimol/B4: 5.64329
• Sterimol/L: 18.0823

Surface and Volume Properties

• Accessible surface: 567.209
• Positive charged surface: 346.182
• Negative charged surface: 221.027
• Volume: 293.625
• Hydrophobic surface: 300.638
• Hydrophilic surface: 266.571

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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