PUBCHEM-ZINC05919351

MMsINC code: MMs03443530

• Type: Neutral
• Formula: C₁₉H₂₀ClN₃O₄
• SMILES: Clc1cc(NC(=O)NC(C(=O)NC(Cc2ccccc2)C(O)=O)C)ccc1
• InChI: InChI=1/C19H20ClN3O4/c1-12(21-19(27)22-15-9-5-8-14(20)11-15)17(24)23-16(18(25)26)10-13-6-3-2-4-7-13/h2-9,11-12,16H,10H2,1H3,(H,23,24)(H,25,26)(H2,21,22,27)/t12-,16-/m0/s1

Potential Energy
Epot(MMFF94)=67.8696 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.839 g/mol
• logS: -4.48747
• SlogP: 2.66207
• Reactive groups: 0

Topological Properties

• Globularity: 0.0633123
• Sterimol/B1: 2.12823
• Sterimol/B2: 3.80512
• Sterimol/B3: 5.39163
• Sterimol/B4: 7.95028
• Sterimol/L: 17.8065

Surface and Volume Properties

• Accessible surface: 660.362
• Positive charged surface: 350.162
• Negative charged surface: 310.2
• Volume: 354.75
• Hydrophobic surface: 476.979
• Hydrophilic surface: 183.383

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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