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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)NC(Cc1ccccc1)C(O)=O |
| InChI: | InChI=1/C21H24N2O6/c1-14(24)18(23-21(28)29-13-16-10-6-3-7-11-16)19(25)22-17(20(26)27)12-15-8-4-2-5-9-15/h2-11,14,17-18,24H,12-13H2,1H3,(H,22,25)(H,23,28)(H,26,27)/t14-,17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=76.8277 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.431 g/mol | logS: -3.73028 | SlogP: 1.74067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0461619 | Sterimol/B1: 2.48107 | Sterimol/B2: 2.87831 | Sterimol/B3: 4.49884 | |||
| Sterimol/B4: 8.6961 | Sterimol/L: 19.1599 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.249 | Positive charged surface: 402.743 | Negative charged surface: 267.506 | Volume: 376.25 | |||
| Hydrophobic surface: 465.715 | Hydrophilic surface: 204.534 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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Ions/Tautomers related molecules
