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| SMILES: | O(CC(=O)NC(Cc1ccccc1)C(O)CC(NC(=O)c1ccc(N)cc1)CC(C)C)c1c(ccc c1C)C |
| InChI: | InChI=1/C32H41N3O4/c1-21(2)17-27(34-32(38)25-13-15-26(33)16-14-25)19-29(36)28(18-24-11-6-5-7-12-24)35-30(37)20-39-31-22(3)9-8-10-23(31)4/h5-16,21,27-29,36H,17-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28+,29+/m1/s1 |
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Potential Energy Epot(MMFF94)=151.886 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 531.697 g/mol | logS: -6.97814 | SlogP: 4.58761 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0637702 | Sterimol/B1: 2.841 | Sterimol/B2: 5.82663 | Sterimol/B3: 5.94683 | |||
| Sterimol/B4: 8.47077 | Sterimol/L: 22.0027 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 882.586 | Positive charged surface: 555.779 | Negative charged surface: 326.808 | Volume: 544 | |||
| Hydrophobic surface: 707.519 | Hydrophilic surface: 175.067 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.