INDOFINE-ZINC04349397

MMsINC code: MMs02092001

• Type: Neutral
• Formula: C₂₈H₃₂O₁₆
• SMILES: O1C(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1cc(OC)c(O)cc1
• InChI: InChI=1/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18+,19-,21+,22+,23-,24-,27-,28+/m1/s1

Potential Energy
Epot(MMFF94)=218.857 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 624.548 g/mol
• logS: -3.19846
• SlogP: -1.5758
• Reactive groups: 1

Topological Properties

• Globularity: 0.307804
• Sterimol/B1: 4.0476
• Sterimol/B2: 6.42964
• Sterimol/B3: 7.09359
• Sterimol/B4: 8.78053
• Sterimol/L: 16.1263

Surface and Volume Properties

• Accessible surface: 823.531
• Positive charged surface: 575.763
• Negative charged surface: 247.769
• Volume: 519.375
• Hydrophobic surface: 405.746
• Hydrophilic surface: 417.785

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 15
• 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