NANOSIN-ZINC04257545

MMsINC code: MMs02205431

• Type: Neutral
• Formula: C₂₄H₂₁F₃O₁₀
• SMILES: FC(F)(F)C=1Oc2c(ccc(OC3OC(CO)C(O)C(O)C3O)c2)C(=O)C=1c1cc2OCCOc2cc1
• InChI: InChI=1/C24H21F3O10/c25-24(26,27)22-17(10-1-4-13-15(7-10)34-6-5-33-13)18(29)12-3-2-11(8-14(12)36-22)35-23-21(32)20(31)19(30)16(9-28)37-23/h1-4,7-8,16,19-21,23,28,30-32H,5-6,9H2/t16-,19+,20+,21+,23+/m0/s1

Potential Energy
Epot(MMFF94)=177.754 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.416 g/mol
• logS: -5.3031
• SlogP: 1.6051
• Reactive groups: 1

Topological Properties

• Globularity: 0.0585373
• Sterimol/B1: 2.6494
• Sterimol/B2: 3.15952
• Sterimol/B3: 5.69686
• Sterimol/B4: 6.57873
• Sterimol/L: 20.8234

Surface and Volume Properties

• Accessible surface: 726.563
• Positive charged surface: 475.216
• Negative charged surface: 251.347
• Volume: 418.125
• Hydrophobic surface: 421.713
• Hydrophilic surface: 304.85

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0