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| SMILES: | O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NC(C(=O)Nc1ccccc1)C)(C)C |
| InChI: | InChI=1/C21H28N2O7/c1-11(17(24)23-12-9-7-6-8-10-12)22-18(25)15-13-14(28-20(2,3)27-13)16-19(26-15)30-21(4,5)29-16/h6-11,13-16,19H,1-5H3,(H,22,25)(H,23,24)/t11-,13+,14-,15+,16+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=118.971 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.462 g/mol | logS: -4.54796 | SlogP: 1.5263 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0583396 | Sterimol/B1: 2.3869 | Sterimol/B2: 2.66893 | Sterimol/B3: 5.198 | |||
| Sterimol/B4: 8.40058 | Sterimol/L: 19.2806 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.875 | Positive charged surface: 438.21 | Negative charged surface: 240.664 | Volume: 387.25 | |||
| Hydrophobic surface: 480.562 | Hydrophilic surface: 198.313 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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.