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| SMILES: | O(C)c1ccc(cc1)C(NC(=O)c1ccccc1O)C(=O)NCCCOCC |
| InChI: | InChI=1/C21H26N2O5/c1-3-28-14-6-13-22-21(26)19(15-9-11-16(27-2)12-10-15)23-20(25)17-7-4-5-8-18(17)24/h4-5,7-12,19,24H,3,6,13-14H2,1-2H3,(H,22,26)(H,23,25)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=94.8317 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.448 g/mol | logS: -3.83153 | SlogP: 2.5102 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0717498 | Sterimol/B1: 3.61419 | Sterimol/B2: 4.57894 | Sterimol/B3: 4.62141 | |||
| Sterimol/B4: 9.28941 | Sterimol/L: 20.0163 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.044 | Positive charged surface: 508.058 | Negative charged surface: 215.986 | Volume: 381.5 | |||
| Hydrophobic surface: 582.291 | Hydrophilic surface: 141.753 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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.