ANALYTICONDISCOVERY-ZINC03840135

MMsINC code: MMs00027024

• Type: Neutral
• Formula: C₂₃H₂₅FN₄O₆
• SMILES: Fc1cc(NC(=O)NC2C=C(CC(O)C2O)C(=O)NC(Cc2ccc(O)cc2)C(=O)N)ccc1
• InChI: InChI=1/C23H25FN4O6/c24-14-2-1-3-15(11-14)26-23(34)28-17-9-13(10-19(30)20(17)31)22(33)27-18(21(25)32)8-12-4-6-16(29)7-5-12/h1-7,9,11,17-20,29-31H,8,10H2,(H2,25,32)(H,27,33)(H2,26,28,34)/t17-,18+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=86.8837 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.473 g/mol
• logS: -3.78281
• SlogP: 0.28607
• Reactive groups: 0

Topological Properties

• Globularity: 0.098805
• Sterimol/B1: 4.37383
• Sterimol/B2: 4.39435
• Sterimol/B3: 4.8249
• Sterimol/B4: 8.06818
• Sterimol/L: 19.2134

Surface and Volume Properties

• Accessible surface: 750.789
• Positive charged surface: 449.149
• Negative charged surface: 301.639
• Volume: 414.5
• Hydrophobic surface: 428.789
• Hydrophilic surface: 322

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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