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| SMILES: | O(CC(=O)NC(C(CC)C)C(=O)[O-])c1cc(O)c(cc1)C(=O)COc1ccccc1 |
| InChI: | InChI=1/C22H25NO7/c1-3-14(2)21(22(27)28)23-20(26)13-30-16-9-10-17(18(24)11-16)19(25)12-29-15-7-5-4-6-8-15/h4-11,14,21,24H,3,12-13H2,1-2H3,(H,23,26)(H,27,28)/p-1/t14-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=93.4097 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.434 g/mol | logS: -4.89777 | SlogP: 1.3135 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0217813 | Sterimol/B1: 2.58151 | Sterimol/B2: 5.07714 | Sterimol/B3: 5.18029 | |||
| Sterimol/B4: 5.70041 | Sterimol/L: 23.4464 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.267 | Positive charged surface: 415.282 | Negative charged surface: 306.985 | Volume: 389.125 | |||
| Hydrophobic surface: 495.175 | Hydrophilic surface: 227.092 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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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