PUBCHEM-ZINC05919360

MMsINC code: MMs03443536

• Type: Neutral
• Formula: C₁₉H₁₉ClN₂O₄
• SMILES: Clc1ccc(cc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C19H19ClN2O4/c1-12(21-18(24)14-7-9-15(20)10-8-14)17(23)22-16(19(25)26)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t12-,16-/m0/s1

Potential Energy
Epot(MMFF94)=80.7615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.824 g/mol
• logS: -4.59029
• SlogP: 2.27037
• Reactive groups: 0

Topological Properties

• Globularity: 0.116775
• Sterimol/B1: 2.17172
• Sterimol/B2: 4.57155
• Sterimol/B3: 6.28437
• Sterimol/B4: 7.2415
• Sterimol/L: 16.8541

Surface and Volume Properties

• Accessible surface: 634.213
• Positive charged surface: 315.053
• Negative charged surface: 319.16
• Volume: 343.875
• Hydrophobic surface: 470.949
• Hydrophilic surface: 163.264

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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