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| SMILES: | O=C1N(C(C(C)C)C(=O)NC(CCC(O)=O)C(O)=O)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C18H21N3O7/c1-9(2)14(15(24)19-12(17(26)27)7-8-13(22)23)21-16(25)10-5-3-4-6-11(10)20-18(21)28/h3-6,9,12,14H,7-8H2,1-2H3,(H,19,24)(H,20,28)(H,22,23)(H,26,27)/t12-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.1929 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.38 g/mol | logS: -2.8106 | SlogP: 1.1331 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152709 | Sterimol/B1: 2.54804 | Sterimol/B2: 2.69309 | Sterimol/B3: 6.1079 | |||
| Sterimol/B4: 8.05254 | Sterimol/L: 16.6289 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.378 | Positive charged surface: 363.946 | Negative charged surface: 249.433 | Volume: 341.625 | |||
| Hydrophobic surface: 312.512 | Hydrophilic surface: 300.866 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules
