NCID-ZINC05855566

MMsINC code: MMs02508674

• Type: Neutral
• Formula: C₂₆H₂₄BrFO₁₀
• SMILES: BrCC(=O)C1(O)CC(OC2OC(C)C(O)C(O)C2F)c2c(C1)c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O
• InChI: InChI=1/C26H24BrFO10/c1-9-19(30)24(35)18(28)25(37-9)38-13-7-26(36,14(29)8-27)6-12-15(13)23(34)17-16(22(12)33)20(31)10-4-2-3-5-11(10)21(17)32/h2-5,9,13,18-19,24-25,30,33-36H,6-8H2,1H3/t9-,13-,18+,19-,24-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=178.324 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 595.37 g/mol
• logS: -5.30331
• SlogP: 1.89227
• Reactive groups: 1

Topological Properties

• Globularity: 0.0924597
• Sterimol/B1: 2.18439
• Sterimol/B2: 3.41376
• Sterimol/B3: 6.87741
• Sterimol/B4: 12.0487
• Sterimol/L: 17.6408

Surface and Volume Properties

• Accessible surface: 770.977
• Positive charged surface: 428.646
• Negative charged surface: 342.331
• Volume: 461.75
• Hydrophobic surface: 380.771
• Hydrophilic surface: 390.206

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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