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| SMILES: | O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)N1CC(CCC1)C(OCC)=O)c1cccn c1 |
| InChI: | InChI=1/C26H31N3O6/c1-5-35-26(32)17-9-7-11-29(15-17)25(31)22-18-12-20(33-3)21(34-4)13-19(18)24(30)28(2)23(22)16-8-6-10-27-14-16/h6,8,10,12-14,17,22-23H,5,7,9,11,15H2,1-4H3/t17-,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=140.631 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 481.549 g/mol | logS: -3.20479 | SlogP: 2.9065 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156851 | Sterimol/B1: 4.73814 | Sterimol/B2: 5.13056 | Sterimol/B3: 6.28017 | |||
| Sterimol/B4: 6.99348 | Sterimol/L: 18.5937 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.252 | Positive charged surface: 589.786 | Negative charged surface: 158.466 | Volume: 452.5 | |||
| Hydrophobic surface: 625.907 | Hydrophilic surface: 122.345 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.