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| 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)/p-1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=10.4063 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.878 g/mol | logS: -4.43474 | SlogP: 2.6461 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0386783 | Sterimol/B1: 2.83 | Sterimol/B2: 3.85095 | Sterimol/B3: 5.13029 | |||
| Sterimol/B4: 8.11501 | Sterimol/L: 20.9138 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.74 | Positive charged surface: 436.31 | Negative charged surface: 303.43 | Volume: 385.625 | |||
| Hydrophobic surface: 507.062 | Hydrophilic surface: 232.678 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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 | ||||
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