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| SMILES: | O1C(CO)C(O)C(O)C(NC(OCc2ccccc2)=O)C1N1C=CC(=O)NC1=O |
| InChI: | InChI=1/C18H21N3O8/c22-8-11-14(24)15(25)13(16(29-11)21-7-6-12(23)19-17(21)26)20-18(27)28-9-10-4-2-1-3-5-10/h1-7,11,13-16,22,24-25H,8-9H2,(H,20,27)(H,19,23,26)/t11-,13+,14+,15+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.2761 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.379 g/mol | logS: -1.88894 | SlogP: -0.9477 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.181814 | Sterimol/B1: 3.38176 | Sterimol/B2: 4.27503 | Sterimol/B3: 5.4965 | |||
| Sterimol/B4: 7.79234 | Sterimol/L: 15.3457 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.953 | Positive charged surface: 400.453 | Negative charged surface: 247.5 | Volume: 348.625 | |||
| Hydrophobic surface: 371.5 | Hydrophilic surface: 276.453 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.