BACHEM-ZINC04521264

MMsINC code: MMs00484698

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=30.0391 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: 0.0226758
• Sterimol/B1: 3.34303
• Sterimol/B2: 3.62527
• Sterimol/B3: 4.4822
• Sterimol/B4: 7.19106
• Sterimol/L: 22.2354

Surface and Volume Properties

• Accessible surface: 745.275
• Positive charged surface: 456.22
• Negative charged surface: 289.055
• Volume: 384
• Hydrophobic surface: 506.459
• Hydrophilic surface: 238.816

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