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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(C)C)C(=O)NC(Cc1ccccc1)CO)C |
| InChI: | InChI=1/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=90.7292 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.555 g/mol | logS: -4.63776 | SlogP: 2.42827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0605651 | Sterimol/B1: 3.08475 | Sterimol/B2: 4.62602 | Sterimol/B3: 4.97 | |||
| Sterimol/B4: 7.9019 | Sterimol/L: 22.2744 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 782.769 | Positive charged surface: 506.452 | Negative charged surface: 276.317 | Volume: 452.375 | |||
| Hydrophobic surface: 581.929 | Hydrophilic surface: 200.84 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.