INDOFINE-ZINC04349692

MMsINC code: MMs02092076

• Type: Neutral
• Formula: C₂₃H₂₄O₁₃
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1cc(OC)c(O)c(OC)c1
• InChI: InChI=1/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20+,23-/m0/s1

Potential Energy
Epot(MMFF94)=193.762 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.432 g/mol
• logS: -3.01186
• SlogP: -0.419
• Reactive groups: 1

Topological Properties

• Globularity: 0.228249
• Sterimol/B1: 2.18897
• Sterimol/B2: 2.25908
• Sterimol/B3: 7.65927
• Sterimol/B4: 11.6706
• Sterimol/L: 14.3682

Surface and Volume Properties

• Accessible surface: 702.232
• Positive charged surface: 531.67
• Negative charged surface: 170.563
• Volume: 424.125
• Hydrophobic surface: 372.926
• Hydrophilic surface: 329.306

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 12
• 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: 3
• Oprea's lead like rule: 0