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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(C)C)C(O)CC(=O)[O-] |
| InChI: | InChI=1/C22H25NO5/c1-13(2)21(19(24)11-20(25)26)23-22(27)28-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19,21,24H,11-12H2,1-2H3,(H,23,27)(H,25,26)/p-1/t19-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=37.9217 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.436 g/mol | logS: -4.75906 | SlogP: 2.0506 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.072694 | Sterimol/B1: 3.02031 | Sterimol/B2: 4.1435 | Sterimol/B3: 5.08856 | |||
| Sterimol/B4: 7.77749 | Sterimol/L: 16.3103 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.302 | Positive charged surface: 371.454 | Negative charged surface: 277.861 | Volume: 370.5 | |||
| Hydrophobic surface: 479.547 | Hydrophilic surface: 180.755 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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