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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=10.9693 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: 0.0469984 | Sterimol/B1: 2.4416 | Sterimol/B2: 3.57688 | Sterimol/B3: 4.56504 | |||
| Sterimol/B4: 9.31308 | Sterimol/L: 20.8754 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.228 | Positive charged surface: 436.867 | Negative charged surface: 295.361 | Volume: 385.125 | |||
| Hydrophobic surface: 505.267 | Hydrophilic surface: 226.961 | |||||
| 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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