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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/h2,4-5,8-12,15,21,29H,3,6-7,13-14H2,1H3,(H,26,27)/p-1/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.1264 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.457 g/mol | logS: -4.6565 | SlogP: 2.6793 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.142677 | Sterimol/B1: 2.1703 | Sterimol/B2: 4.64164 | Sterimol/B3: 4.86041 | |||
| Sterimol/B4: 11.0325 | Sterimol/L: 17.7634 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.135 | Positive charged surface: 437.39 | Negative charged surface: 256.745 | Volume: 400.625 | |||
| Hydrophobic surface: 480.245 | Hydrophilic surface: 213.89 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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