INDOFINE-ZINC04349478

MMsINC code: MMs02092022

• Type: Neutral
• Formula: C₂₇H₃₀O₁₅
• 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)c1ccc(O)cc1
• InChI: InChI=1/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

Potential Energy
Epot(MMFF94)=198.32 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 594.522 g/mol
• logS: -3.14808
• SlogP: -1.5844
• Reactive groups: 1

Topological Properties

• Globularity: 0.421785
• Sterimol/B1: 3.7545
• Sterimol/B2: 5.90946
• Sterimol/B3: 8.26517
• Sterimol/B4: 8.29268
• Sterimol/L: 14.9927

Surface and Volume Properties

• Accessible surface: 796.52
• Positive charged surface: 527.288
• Negative charged surface: 269.232
• Volume: 498
• Hydrophobic surface: 352.126
• Hydrophilic surface: 444.394

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