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| SMILES: | O(C(C)(C)C)C(=O)NC(Cc1n(cnc1)COCc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C19H25N3O5/c1-19(2,3)27-18(25)21-16(17(23)24)9-15-10-20-12-22(15)13-26-11-14-7-5-4-6-8-14/h4-8,10,12,16H,9,11,13H2,1-3H3,(H,21,25)(H,23,24)/p-1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.0948 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.417 g/mol | logS: -3.17441 | SlogP: 1.77587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141903 | Sterimol/B1: 3.25337 | Sterimol/B2: 4.01097 | Sterimol/B3: 5.79665 | |||
| Sterimol/B4: 9.01931 | Sterimol/L: 16.1243 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.46 | Positive charged surface: 409.437 | Negative charged surface: 244.023 | Volume: 361.625 | |||
| Hydrophobic surface: 457.775 | Hydrophilic surface: 195.685 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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