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| SMILES: | O(C)c1cc(ccc1)C1N(CCCCCC(=O)[O-])C(=O)C(=O)C1C(=O)c1ccccc1 |
| InChI: | InChI=1/C24H25NO6/c1-31-18-12-8-11-17(15-18)21-20(22(28)16-9-4-2-5-10-16)23(29)24(30)25(21)14-7-3-6-13-19(26)27/h2,4-5,8-12,15,20-21H,3,6-7,13-14H2,1H3,(H,26,27)/p-1/t20-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.792 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.457 g/mol | logS: -4.55484 | SlogP: 2.0525 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122964 | Sterimol/B1: 2.14231 | Sterimol/B2: 4.38795 | Sterimol/B3: 4.99181 | |||
| Sterimol/B4: 10.4356 | Sterimol/L: 18.2166 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.418 | Positive charged surface: 418.676 | Negative charged surface: 265.741 | Volume: 402.375 | |||
| Hydrophobic surface: 475.512 | Hydrophilic surface: 208.906 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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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