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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C(CC)C)C(OC)=O |
| InChI: | InChI=1/C24H30N2O6/c1-4-16(2)21(26-24(30)32-15-18-8-6-5-7-9-18)22(28)25-20(23(29)31-3)14-17-10-12-19(27)13-11-17/h5-13,16,20-21,27H,4,14-15H2,1-3H3,(H,25,28)(H,26,30)/t16-,20+,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=92.3918 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.512 g/mol | logS: -4.90196 | SlogP: 3.19997 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.16224 | Sterimol/B1: 2.22777 | Sterimol/B2: 4.43261 | Sterimol/B3: 8.40603 | |||
| Sterimol/B4: 8.96315 | Sterimol/L: 17.885 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 775.519 | Positive charged surface: 503.108 | Negative charged surface: 272.411 | Volume: 430 | |||
| Hydrophobic surface: 596.77 | Hydrophilic surface: 178.749 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.