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| SMILES: | O(C)c1cc(ccc1OC)CCNC(CC(=O)Nc1ccc(O)cc1)C(O)=O |
| InChI: | InChI=1/C20H24N2O6/c1-27-17-8-3-13(11-18(17)28-2)9-10-21-16(20(25)26)12-19(24)22-14-4-6-15(23)7-5-14/h3-8,11,16,21,23H,9-10,12H2,1-2H3,(H,22,24)(H,25,26)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=108.936 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.42 g/mol | logS: -2.79985 | SlogP: 2.02347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0435947 | Sterimol/B1: 3.04859 | Sterimol/B2: 3.96179 | Sterimol/B3: 5.50105 | |||
| Sterimol/B4: 7.77736 | Sterimol/L: 18.757 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.864 | Positive charged surface: 487.976 | Negative charged surface: 201.887 | Volume: 362.625 | |||
| Hydrophobic surface: 493.797 | Hydrophilic surface: 196.067 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.