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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(N1C(=O)c2c(NC1=O)cccc2)C)C(=O)[O-] |
| InChI: | InChI=1/C20H19N3O6/c1-11(23-18(26)14-4-2-3-5-15(14)22-20(23)29)17(25)21-16(19(27)28)10-12-6-8-13(24)9-7-12/h2-9,11,16,24H,10H2,1H3,(H,21,25)(H,22,29)(H,27,28)/p-1/t11-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=51.1912 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.379 g/mol | logS: -4.0554 | SlogP: 0.24577 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.150632 | Sterimol/B1: 2.21546 | Sterimol/B2: 4.19016 | Sterimol/B3: 6.24709 | |||
| Sterimol/B4: 7.94507 | Sterimol/L: 14.9893 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.877 | Positive charged surface: 333.514 | Negative charged surface: 276.363 | Volume: 351.875 | |||
| Hydrophobic surface: 368.749 | Hydrophilic surface: 241.128 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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