ANALYTICONDISCOVERY-ZINC04221864

MMsINC code: MMs00030252

• Type: Neutral
• Formula: C₂₅H₂₈FN₅O₆
• SMILES: Fc1cc(NC(=O)NC2CC(O)(CC(O)C2O)C(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)N)ccc1
• InChI: InChI=1/C25H28FN5O6/c26-14-4-3-5-15(9-14)29-24(36)31-19-10-25(37,11-20(32)21(19)33)23(35)30-18(22(27)34)8-13-12-28-17-7-2-1-6-16(13)17/h1-7,9,12,18-21,28,32-33,37H,8,10-11H2,(H2,27,34)(H,30,35)(H2,29,31,36)/t18-,19+,20-,21-,25+/m1/s1

Potential Energy
Epot(MMFF94)=108.735 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.526 g/mol
• logS: -4.23833
• SlogP: 0.25657
• Reactive groups: 0

Topological Properties

• Globularity: 0.0742984
• Sterimol/B1: 2.48667
• Sterimol/B2: 3.54125
• Sterimol/B3: 5.60115
• Sterimol/B4: 9.81894
• Sterimol/L: 19.1041

Surface and Volume Properties

• Accessible surface: 789.343
• Positive charged surface: 485.668
• Negative charged surface: 299.981
• Volume: 453.375
• Hydrophobic surface: 485.818
• Hydrophilic surface: 303.525

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 6
• 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: 3
• Oprea's lead like rule: 0