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| SMILES: | O1C2C(OCC2OC(=O)Nc2cc(ccc2)C(=O)C)C(NC(=O)Nc2ccccc2)C1 |
| InChI: | InChI=1/C22H23N3O6/c1-13(26)14-6-5-9-16(10-14)24-22(28)31-18-12-30-19-17(11-29-20(18)19)25-21(27)23-15-7-3-2-4-8-15/h2-10,17-20H,11-12H2,1H3,(H,24,28)(H2,23,25,27)/t17-,18+,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=108.339 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.441 g/mol | logS: -4.39667 | SlogP: 2.7942 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0316546 | Sterimol/B1: 2.84344 | Sterimol/B2: 3.87174 | Sterimol/B3: 4.75494 | |||
| Sterimol/B4: 6.26926 | Sterimol/L: 23.3186 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.267 | Positive charged surface: 474.145 | Negative charged surface: 256.122 | Volume: 387.25 | |||
| Hydrophobic surface: 550.943 | Hydrophilic surface: 179.324 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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: no related molecules available.