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| SMILES: | O1c2c(ccc(OC(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C)c2)C(=CC1=O)c1c cccc1 |
| InChI: | InChI=1/C23H21NO8/c1-13(22(28)24-18(23(29)30)9-10-20(25)26)31-15-7-8-16-17(14-5-3-2-4-6-14)12-21(27)32-19(16)11-15/h2-8,11-13,18H,9-10H2,1H3,(H,24,28)(H,25,26)(H,29,30)/p-2/t13-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=111.492 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.404 g/mol | logS: -5.69492 | SlogP: -0.61331 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117548 | Sterimol/B1: 2.12151 | Sterimol/B2: 2.48515 | Sterimol/B3: 6.97433 | |||
| Sterimol/B4: 8.44585 | Sterimol/L: 18.6223 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.187 | Positive charged surface: 350.283 | Negative charged surface: 360.904 | Volume: 391.5 | |||
| Hydrophobic surface: 414.34 | Hydrophilic surface: 296.847 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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