ANALYTICONDISCOVERY-ZINC03840127

MMsINC code: MMs00027018

• Type: Neutral
• Formula: C₂₃H₂₃ClFN₃O₆
• SMILES: Clc1cc(ccc1F)C(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N
• InChI: InChI=1/C23H23ClFN3O6/c24-15-8-12(3-6-16(15)25)22(33)27-17-9-13(10-19(30)20(17)31)23(34)28-18(21(26)32)7-11-1-4-14(29)5-2-11/h1-6,8-9,17-20,29-31H,7,10H2,(H2,26,32)(H,27,33)(H,28,34)/t17-,18+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=99.9067 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 491.903 g/mol
• logS: -4.61992
• SlogP: 0.54777
• Reactive groups: 0

Topological Properties

• Globularity: 0.0901177
• Sterimol/B1: 4.11738
• Sterimol/B2: 4.73117
• Sterimol/B3: 4.89828
• Sterimol/B4: 7.37494
• Sterimol/L: 19.0258

Surface and Volume Properties

• Accessible surface: 749.081
• Positive charged surface: 394.396
• Negative charged surface: 354.686
• Volume: 420.875
• Hydrophobic surface: 446.268
• Hydrophilic surface: 302.813

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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