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| SMILES: | O=C([O-])C1N(C2C(C1)CCC2)C(=O)C(NC(CCc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/p-2/t13-,15+,16+,17+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=122.435 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.448 g/mol | logS: -3.47608 | SlogP: -0.76473 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0713186 | Sterimol/B1: 2.01988 | Sterimol/B2: 4.60904 | Sterimol/B3: 6.09394 | |||
| Sterimol/B4: 6.80207 | Sterimol/L: 18.3822 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.498 | Positive charged surface: 370.914 | Negative charged surface: 278.584 | Volume: 373.875 | |||
| Hydrophobic surface: 462.859 | Hydrophilic surface: 186.639 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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