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| SMILES: | O(C)c1ccc(cc1)CN(C(=O)Nc1ccc(cc1)C(=O)C)C1CCN(C(=O)C(=O)[O-] )C1C(=O)[O-] |
| InChI: | InChI=1/C24H25N3O8/c1-14(28)16-5-7-17(8-6-16)25-24(34)27(13-15-3-9-18(35-2)10-4-15)19-11-12-26(20(19)22(30)31)21(29)23(32)33/h3-10,19-20H,11-13H2,1-2H3,(H,25,34)(H,30,31)(H,32,33)/p-2/t19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=130.786 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 481.461 g/mol | logS: -4.38252 | SlogP: -0.3324 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0559615 | Sterimol/B1: 3.651 | Sterimol/B2: 4.28444 | Sterimol/B3: 5.2382 | |||
| Sterimol/B4: 9.51136 | Sterimol/L: 17.8043 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.931 | Positive charged surface: 403.96 | Negative charged surface: 317.971 | Volume: 430.625 | |||
| Hydrophobic surface: 482.938 | Hydrophilic surface: 238.993 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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