CHEMDIV-ZINC03626111

MMsINC code: MMs00911950

• Type: Neutral
• Formula: C₂₀H₂₃ClN₂O₄
• SMILES: Clc1ccc(cc1)C(NC(=O)c1ccccc1O)C(=O)NCCCOCC
• InChI: InChI=1/C20H23ClN2O4/c1-2-27-13-5-12-22-20(26)18(14-8-10-15(21)11-9-14)23-19(25)16-6-3-4-7-17(16)24/h3-4,6-11,18,24H,2,5,12-13H2,1H3,(H,22,26)(H,23,25)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=82.7365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.867 g/mol
• logS: -4.51544
• SlogP: 3.155
• Reactive groups: 0

Topological Properties

• Globularity: 0.058805
• Sterimol/B1: 3.82931
• Sterimol/B2: 3.91606
• Sterimol/B3: 4.52263
• Sterimol/B4: 8.36988
• Sterimol/L: 20.4859

Surface and Volume Properties

• Accessible surface: 694.85
• Positive charged surface: 424.169
• Negative charged surface: 270.681
• Volume: 368
• Hydrophobic surface: 564.641
• Hydrophilic surface: 130.209

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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