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| SMILES: | O(C)c1cc(ccc1O)C1NC(=O)NC(C)=C1C(OC1CCC(CC1)C)=O |
| InChI: | InChI=1/C20H26N2O5/c1-11-4-7-14(8-5-11)27-19(24)17-12(2)21-20(25)22-18(17)13-6-9-15(23)16(10-13)26-3/h6,9-11,14,18,23H,4-5,7-8H2,1-3H3,(H2,21,22,25)/t11-,14+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=49.2305 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.437 g/mol | logS: -4.19235 | SlogP: 3.2461 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125236 | Sterimol/B1: 3.02524 | Sterimol/B2: 4.53954 | Sterimol/B3: 6.20461 | |||
| Sterimol/B4: 6.25429 | Sterimol/L: 15.8212 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.667 | Positive charged surface: 432.334 | Negative charged surface: 184.333 | Volume: 355.625 | |||
| Hydrophobic surface: 426.637 | Hydrophilic surface: 190.03 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.