PUBCHEM-ZINC04535759

MMsINC code: MMs03131089

• Type: Neutral
• Formula: C₁₇H₁₈O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)C=C(c2cc1)CC(O)=O
• InChI: InChI=1/C17H18O10/c18-6-11-14(22)15(23)16(24)17(27-11)25-8-1-2-9-7(3-12(19)20)4-13(21)26-10(9)5-8/h1-2,4-5,11,14-18,22-24H,3,6H2,(H,19,20)/t11-,14+,15+,16+,17+/m0/s1

Potential Energy
Epot(MMFF94)=132.092 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.321 g/mol
• logS: -2.07078
• SlogP: -1.3576
• Reactive groups: 0

Topological Properties

• Globularity: 0.14055
• Sterimol/B1: 3.64066
• Sterimol/B2: 4.00874
• Sterimol/B3: 4.9382
• Sterimol/B4: 5.32909
• Sterimol/L: 14.8143

Surface and Volume Properties

• Accessible surface: 583.882
• Positive charged surface: 393.601
• Negative charged surface: 190.28
• Volume: 316.375
• Hydrophobic surface: 260.251
• Hydrophilic surface: 323.631

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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