PUBCHEM-ZINC04556906

MMsINC code: MMs03133683

• Type: Neutral
• Formula: C₂₂H₂₈O₁₃
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1CO)Oc1cc2OC(=O)C=C(c2cc1)C
• InChI: InChI=1/C22H28O13/c1-8-4-14(25)32-11-5-9(2-3-10(8)11)31-21-19(30)17(28)20(13(7-24)34-21)35-22-18(29)16(27)15(26)12(6-23)33-22/h2-5,12-13,15-24,26-30H,6-7H2,1H3/t12-,13-,15+,16+,17-,18+,19-,20+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=189.47 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.453 g/mol
• logS: -2.22106
• SlogP: -2.9882
• Reactive groups: 0

Topological Properties

• Globularity: 0.0943755
• Sterimol/B1: 2.20521
• Sterimol/B2: 3.65914
• Sterimol/B3: 6.36269
• Sterimol/B4: 6.89719
• Sterimol/L: 18.9321

Surface and Volume Properties

• Accessible surface: 728.64
• Positive charged surface: 517.908
• Negative charged surface: 210.732
• Volume: 420.125
• Hydrophobic surface: 377.507
• Hydrophilic surface: 351.133

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0