NCID-ZINC05344203

MMsINC code: MMs02453826

• 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)=117.626 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: 0.0828549
• Sterimol/B1: 3.05612
• Sterimol/B2: 4.29867
• Sterimol/B3: 4.44624
• Sterimol/B4: 4.76495
• Sterimol/L: 16.5215

Surface and Volume Properties

• Accessible surface: 559.949
• Positive charged surface: 359.178
• Negative charged surface: 200.771
• Volume: 298.375
• Hydrophobic surface: 253.252
• Hydrophilic surface: 306.697

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