NCID-ZINC05723445

MMsINC code: MMs02490109

• Type: Neutral
• Formula: C₂₄H₁₄Cl₂FNO₅
• SMILES: Clc1cc(NC(=O)C(=O)C(C(=O)c2ccccc2F)C2OC(=O)c3c2cccc3)ccc1Cl
• InChI: InChI=1/C24H14Cl2FNO5/c25-16-10-9-12(11-17(16)26)28-23(31)21(30)19(20(29)15-7-3-4-8-18(15)27)22-13-5-1-2-6-14(13)24(32)33-22/h1-11,19,22H,(H,28,31)/t19-,22+/m1/s1

Potential Energy
Epot(MMFF94)=111.942 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.282 g/mol
• logS: -7.83608
• SlogP: 5.1464
• Reactive groups: 0

Topological Properties

• Globularity: 0.196163
• Sterimol/B1: 2.52995
• Sterimol/B2: 3.33172
• Sterimol/B3: 6.79032
• Sterimol/B4: 9.27975
• Sterimol/L: 16.6492

Surface and Volume Properties

• Accessible surface: 703.732
• Positive charged surface: 280.268
• Negative charged surface: 423.465
• Volume: 398.5
• Hydrophobic surface: 573.498
• Hydrophilic surface: 130.234

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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