INDOFINE-ZINC04349559

MMsINC code: MMs02092045

• Type: Neutral
• Formula: C₂₂H₂₂O₁₁
• SMILES: O1C(CC2=C(Oc3c(C2=O)c(O)cc(O)c3)c2cc(O)c(O)c(O)c2)C(O)C(O)C(O)C1C
• InChI: InChI=1/C22H22O11/c1-7-17(27)21(31)20(30)15(32-7)6-10-18(28)16-11(24)4-9(23)5-14(16)33-22(10)8-2-12(25)19(29)13(26)3-8/h2-5,7,15,17,20-21,23-27,29-31H,6H2,1H3/t7-,15+,17-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=151.124 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.407 g/mol
• logS: -2.64132
• SlogP: 0.4611
• Reactive groups: 1

Topological Properties

• Globularity: 0.239852
• Sterimol/B1: 2.26085
• Sterimol/B2: 4.77805
• Sterimol/B3: 6.99095
• Sterimol/B4: 7.2017
• Sterimol/L: 14.9357

Surface and Volume Properties

• Accessible surface: 642.847
• Positive charged surface: 434.052
• Negative charged surface: 208.795
• Volume: 386.5
• Hydrophobic surface: 263.566
• Hydrophilic surface: 379.281

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0