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| SMILES: | S(=O)(=O)(N1CC(N(CC1)C(=O)C1CCCCC1)C(=O)NC(Cc1ccc(OC)cc1)C(O C)=O)c1ccccc1 |
| InChI: | InChI=1/C29H37N3O7S/c1-38-23-15-13-21(14-16-23)19-25(29(35)39-2)30-27(33)26-20-31(40(36,37)24-11-7-4-8-12-24)17-18-32(26)28(34)22-9-5-3-6-10-22/h4,7-8,11-16,22,25-26H,3,5-6,9-10,17-20H2,1-2H3,(H,30,33)/t25-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=141.153 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 571.695 g/mol | logS: -5.82887 | SlogP: 2.37747 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.175633 | Sterimol/B1: 4.05808 | Sterimol/B2: 4.30763 | Sterimol/B3: 7.1695 | |||
| Sterimol/B4: 9.49464 | Sterimol/L: 19.2066 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 797.032 | Positive charged surface: 572.329 | Negative charged surface: 224.703 | Volume: 533.125 | |||
| Hydrophobic surface: 684.806 | Hydrophilic surface: 112.226 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.