PUBCHEM-ZINC02948520

MMsINC code: MMs02964830

• Type: Ionized
• Formula: C₂₂H₂₂ClN₂O₄-
• SMILES: Clc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(CC(C)C)C(=O)[O-]
• InChI: InChI=1/C22H23ClN2O4/c1-14(2)12-19(22(28)29)25-21(27)18(13-15-8-10-17(23)11-9-15)24-20(26)16-6-4-3-5-7-16/h3-11,13-14,19H,12H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/p-1/b18-13-/t19-/m1/s1

Potential Energy
Epot(MMFF94)=88.8288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.881 g/mol
• logS: -6.59285
• SlogP: 2.3917
• Reactive groups: 0

Topological Properties

• Globularity: 0.138635
• Sterimol/B1: 2.57069
• Sterimol/B2: 4.37337
• Sterimol/B3: 6.90932
• Sterimol/B4: 9.32198
• Sterimol/L: 16.2045

Surface and Volume Properties

• Accessible surface: 704.274
• Positive charged surface: 355.152
• Negative charged surface: 349.121
• Volume: 391
• Hydrophobic surface: 536.464
• Hydrophilic surface: 167.81

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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