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| SMILES: | O(C)c1ccc(cc1)CN(C(=O)Nc1ccc(cc1)C(=O)C)C1CCN(C(=O)C(O)=O)C1 C(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)/t19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=189.251 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 483.477 g/mol | logS: -3.86162 | SlogP: 2.337 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.066485 | Sterimol/B1: 2.77095 | Sterimol/B2: 4.2315 | Sterimol/B3: 6.98815 | |||
| Sterimol/B4: 9.58428 | Sterimol/L: 16.9446 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.861 | Positive charged surface: 432.578 | Negative charged surface: 277.283 | Volume: 425 | |||
| Hydrophobic surface: 469.279 | Hydrophilic surface: 240.582 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | 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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Ions/Tautomers related molecules
