ANALYTICONDISCOVERY-ZINC03840087

MMsINC code: MMs00026986

• Type: Neutral
• Formula: C₂₃H₂₃ClFN₃O₅
• SMILES: Clc1cc(ccc1F)C(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C23H23ClFN3O5/c24-15-9-13(6-7-16(15)25)22(32)27-17-10-14(11-19(29)20(17)30)23(33)28-18(21(26)31)8-12-4-2-1-3-5-12/h1-7,9-10,17-20,29-30H,8,11H2,(H2,26,31)(H,27,32)(H,28,33)/t17-,18-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=98.0192 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 475.904 g/mol
• logS: -4.98187
• SlogP: 0.84217
• Reactive groups: 0

Topological Properties

• Globularity: 0.182487
• Sterimol/B1: 2.47751
• Sterimol/B2: 3.74006
• Sterimol/B3: 5.83025
• Sterimol/B4: 9.13849
• Sterimol/L: 16.3852

Surface and Volume Properties

• Accessible surface: 734.3
• Positive charged surface: 376.324
• Negative charged surface: 357.976
• Volume: 415.625
• Hydrophobic surface: 484.389
• Hydrophilic surface: 249.911

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1