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| SMILES: | O1c2cc(ccc2OC1)C(N1C(CCC1=O)C(=O)[O-])c1ccc(OC)cc1 |
| InChI: | InChI=1/C20H19NO6/c1-25-14-5-2-12(3-6-14)19(21-15(20(23)24)7-9-18(21)22)13-4-8-16-17(10-13)27-11-26-16/h2-6,8,10,15,19H,7,9,11H2,1H3,(H,23,24)/p-1/t15-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=81.5819 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.365 g/mol | logS: -3.68722 | SlogP: 1.3497 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.166171 | Sterimol/B1: 2.50621 | Sterimol/B2: 3.16256 | Sterimol/B3: 4.6787 | |||
| Sterimol/B4: 9.48286 | Sterimol/L: 14.8012 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.039 | Positive charged surface: 365.307 | Negative charged surface: 217.733 | Volume: 335.125 | |||
| Hydrophobic surface: 424.581 | Hydrophilic surface: 158.458 | |||||
| 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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