BACHEM-ZINC04521240

MMsINC code: MMs00484692

• Type: Neutral
• Formula: C₁₉H₂₇ClN₂O₆
• SMILES: Clc1ccccc1COC(=O)NCCCCC(NC(OC(C)(C)C)=O)C(O)=O
• InChI: InChI=1/C19H27ClN2O6/c1-19(2,3)28-18(26)22-15(16(23)24)10-6-7-11-21-17(25)27-12-13-8-4-5-9-14(13)20/h4-5,8-9,15H,6-7,10-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=30.1089 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.886 g/mol
• logS: -4.17429
• SlogP: 3.9808
• Reactive groups: 0

Topological Properties

• Globularity: 0.0226388
• Sterimol/B1: 2.19115
• Sterimol/B2: 2.95422
• Sterimol/B3: 4.77718
• Sterimol/B4: 8.72895
• Sterimol/L: 22.2354

Surface and Volume Properties

• Accessible surface: 747.174
• Positive charged surface: 458.372
• Negative charged surface: 288.803
• Volume: 384.125
• Hydrophobic surface: 506.22
• Hydrophilic surface: 240.954

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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