ANALYTICONDISCOVERY-ZINC03840194

MMsINC code: MMs00027071

• Type: Neutral
• Formula: C₂₃H₂₇FN₄O₆
• SMILES: Fc1cc(NC(=O)NC2CC(O)(CC(O)C2O)C(=O)NC(Cc2ccccc2)C(=O)N)ccc1
• InChI: InChI=1/C23H27FN4O6/c24-14-7-4-8-15(10-14)26-22(33)28-17-11-23(34,12-18(29)19(17)30)21(32)27-16(20(25)31)9-13-5-2-1-3-6-13/h1-8,10,16-19,29-30,34H,9,11-12H2,(H2,25,31)(H,27,32)(H2,26,28,33)/t16-,17+,18-,19-,23+/m1/s1

Potential Energy
Epot(MMFF94)=107.637 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.489 g/mol
• logS: -3.94843
• SlogP: -0.22473
• Reactive groups: 0

Topological Properties

• Globularity: 0.0724666
• Sterimol/B1: 2.48504
• Sterimol/B2: 3.25322
• Sterimol/B3: 4.2134
• Sterimol/B4: 10.0848
• Sterimol/L: 19.2304

Surface and Volume Properties

• Accessible surface: 740.625
• Positive charged surface: 455.614
• Negative charged surface: 285.012
• Volume: 422.375
• Hydrophobic surface: 475.77
• Hydrophilic surface: 264.855

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• 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