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| SMILES: | O1C2C(OCC2OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(NC(=O)c2cc(ccc2)C(OC) =O)C1 |
| InChI: | InChI=1/C28H26N2O8/c1-34-27(32)18-7-5-6-17(14-18)26(31)30-22-15-35-25-23(16-36-24(22)25)38-28(33)29-19-10-12-21(13-11-19)37-20-8-3-2-4-9-20/h2-14,22-25H,15-16H2,1H3,(H,29,33)(H,30,31)/t22-,23+,24+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=152.291 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 518.522 g/mol | logS: -6.35166 | SlogP: 3.7788 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0166943 | Sterimol/B1: 3.39377 | Sterimol/B2: 4.00005 | Sterimol/B3: 4.27224 | |||
| Sterimol/B4: 5.64249 | Sterimol/L: 29.8185 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 860.325 | Positive charged surface: 559.508 | Negative charged surface: 300.817 | Volume: 473.75 | |||
| Hydrophobic surface: 700.396 | Hydrophilic surface: 159.929 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.