ANALYTICONDISCOVERY-ZINC04221885

MMsINC code: MMs00030274

• Type: Neutral
• Formula: C₂₃H₂₇FN₄O₇
• SMILES: Fc1cc(NC(=O)NC2CC(O)(CC(O)C2O)C(=O)NC(Cc2ccc(O)cc2)C(=O)N)ccc1
• InChI: InChI=1/C23H27FN4O7/c24-13-2-1-3-14(9-13)26-22(34)28-17-10-23(35,11-18(30)19(17)31)21(33)27-16(20(25)32)8-12-4-6-15(29)7-5-12/h1-7,9,16-19,29-31,35H,8,10-11H2,(H2,25,32)(H,27,33)(H2,26,28,34)/t16-,17-,18+,19+,23-/m0/s1

Potential Energy
Epot(MMFF94)=113.501 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.488 g/mol
• logS: -3.58648
• SlogP: -0.51913
• Reactive groups: 0

Topological Properties

• Globularity: 0.0482544
• Sterimol/B1: 3.09016
• Sterimol/B2: 5.0447
• Sterimol/B3: 5.68283
• Sterimol/B4: 6.54977
• Sterimol/L: 20.3787

Surface and Volume Properties

• Accessible surface: 746.835
• Positive charged surface: 460.261
• Negative charged surface: 286.574
• Volume: 430
• Hydrophobic surface: 426.822
• Hydrophilic surface: 320.013

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0