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| SMILES: | O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)CC1N1C=CC(=O)NC1=O |
| InChI: | InChI=1/C28H26N2O5/c31-23-18-26(30-17-16-25(32)29-27(30)33)35-24(23)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26,31H,18-19H2,(H,29,32,33)/t23-,24+,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=131.379 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 470.525 g/mol | logS: -5.92484 | SlogP: 3.848 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.247512 | Sterimol/B1: 2.56118 | Sterimol/B2: 5.77526 | Sterimol/B3: 5.85251 | |||
| Sterimol/B4: 8.58607 | Sterimol/L: 15.9905 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.148 | Positive charged surface: 424.716 | Negative charged surface: 302.432 | Volume: 440.5 | |||
| Hydrophobic surface: 573.734 | Hydrophilic surface: 153.414 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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.