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| SMILES: | O(C)c1ccc(cc1)CC(NC(=O)C1(O)CC(NC(=O)C)C(O)C(O)C1)C(=O)N |
| InChI: | InChI=1/C19H27N3O7/c1-10(23)21-14-8-19(28,9-15(24)16(14)25)18(27)22-13(17(20)26)7-11-3-5-12(29-2)6-4-11/h3-6,13-16,24-25,28H,7-9H2,1-2H3,(H2,20,26)(H,21,23)(H,22,27)/t13-,14-,15-,16+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=115.423 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.439 g/mol | logS: -2.04611 | SlogP: -2.04083 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110457 | Sterimol/B1: 2.16248 | Sterimol/B2: 2.9724 | Sterimol/B3: 4.39727 | |||
| Sterimol/B4: 11.4122 | Sterimol/L: 14.8252 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.885 | Positive charged surface: 448.461 | Negative charged surface: 199.424 | Volume: 372.5 | |||
| Hydrophobic surface: 386.939 | Hydrophilic surface: 260.946 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.