NCID-ZINC05344202

MMsINC code: MMs02453824

• Type: Neutral
• Formula: C₁₆H₁₈O₉
• SMILES: O(C(=O)\C=C/c1cc(O)c(O)cc1)C1CC(O)(CC(O)C1O)C(O)=O
• InChI: InChI=1/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2-/t11-,12+,14-,16+/m0/s1

Potential Energy
Epot(MMFF94)=136.416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.311 g/mol
• logS: -1.48913
• SlogP: -0.6459
• Reactive groups: 0

Topological Properties

• Globularity: 0.11803
• Sterimol/B1: 2.61659
• Sterimol/B2: 3.44912
• Sterimol/B3: 4.66523
• Sterimol/B4: 5.42267
• Sterimol/L: 16.2267

Surface and Volume Properties

• Accessible surface: 558.751
• Positive charged surface: 375.064
• Negative charged surface: 183.687
• Volume: 299.25
• Hydrophobic surface: 280.178
• Hydrophilic surface: 278.573

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0