INDOFINE-ZINC04349450

MMsINC code: MMs02092016

• Type: Neutral
• Formula: C₂₇H₃₀O₁₅
• SMILES: O1C(CO)C(O)C(O)C(OC2OC(C)C(O)C(O)C2O)C1Oc1cc(O)c2c(OC(=C(O)C2=O)c2ccc(O)cc2)c1
• InChI: InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15-,17-,18+,20-,21+,23+,25+,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=235.766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 594.522 g/mol
• logS: -3.14808
• SlogP: -1.3698
• Reactive groups: 1

Topological Properties

• Globularity: 0.103051
• Sterimol/B1: 2.50172
• Sterimol/B2: 3.21234
• Sterimol/B3: 6.58705
• Sterimol/B4: 9.58074
• Sterimol/L: 22.0786

Surface and Volume Properties

• Accessible surface: 848.637
• Positive charged surface: 589.065
• Negative charged surface: 259.572
• Volume: 493.875
• Hydrophobic surface: 420.264
• Hydrophilic surface: 428.373

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 14
• 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