INDOFINE-ZINC04349588

MMsINC code: MMs02092053

• Type: Neutral
• Formula: C₂₄H₂₆O₁₅
• SMILES: O1C(C(O)C(O)C(O)CO)C(O)C(O)C(O)C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1cc(O)c(O)cc1
• InChI: InChI=1/C24H26O15/c25-6-12(30)15(31)18(34)22-19(35)17(33)20(36)24(38-22)39-23-16(32)14-11(29)4-8(26)5-13(14)37-21(23)7-1-2-9(27)10(28)3-7/h1-5,12,15,17-20,22,24-31,33-36H,6H2/t12-,15-,17+,18-,19+,20-,22-,24+/m1/s1

Potential Energy
Epot(MMFF94)=211.536 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.457 g/mol
• logS: -1.94153
• SlogP: -2.6479
• Reactive groups: 1

Topological Properties

• Globularity: 0.190902
• Sterimol/B1: 3.81266
• Sterimol/B2: 5.82361
• Sterimol/B3: 6.98896
• Sterimol/B4: 8.43007
• Sterimol/L: 16.5794

Surface and Volume Properties

• Accessible surface: 745.943
• Positive charged surface: 510.973
• Negative charged surface: 234.97
• Volume: 451
• Hydrophobic surface: 316.919
• Hydrophilic surface: 429.024

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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