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| SMILES: | O(CC)C(=O)NC12c3c(C(c4c1cccc4)C(C(=O)[O-])C2C(=O)[O-])cccc3 |
| InChI: | InChI=1/C21H19NO6/c1-2-28-20(27)22-21-13-9-5-3-7-11(13)15(12-8-4-6-10-14(12)21)16(18(23)24)17(21)19(25)26/h3-10,15-17H,2H2,1H3,(H,22,27)(H,23,24)(H,25,26)/p-2/t15-,16-,17+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.8735 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.368 g/mol | logS: -3.90931 | SlogP: 0.1789 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.256676 | Sterimol/B1: 4.67478 | Sterimol/B2: 4.96352 | Sterimol/B3: 5.03095 | |||
| Sterimol/B4: 6.40454 | Sterimol/L: 14.4662 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.765 | Positive charged surface: 309.194 | Negative charged surface: 266.571 | Volume: 338.75 | |||
| Hydrophobic surface: 398.724 | Hydrophilic surface: 177.041 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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