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| SMILES: | O1c2cc(ccc2OC1)\C=C(/NC(=O)C)\C(=O)NC(Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C21H20N2O6/c1-13(24)22-16(10-15-7-8-18-19(11-15)29-12-28-18)20(25)23-17(21(26)27)9-14-5-3-2-4-6-14/h2-8,10-11,17H,9,12H2,1H3,(H,22,24)(H,23,25)(H,26,27)/p-1/b16-10+/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.8293 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.391 g/mol | logS: -4.32307 | SlogP: 0.36967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.161577 | Sterimol/B1: 3.16319 | Sterimol/B2: 3.62233 | Sterimol/B3: 5.03438 | |||
| Sterimol/B4: 7.75566 | Sterimol/L: 14.7918 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 584.809 | Positive charged surface: 347.431 | Negative charged surface: 237.378 | Volume: 361 | |||
| Hydrophobic surface: 398.839 | Hydrophilic surface: 185.97 | |||||
| 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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