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| SMILES: | O1C2C(OCC2OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(NC(=O)Nc2ccc(OC)cc2)C 1 |
| InChI: | InChI=1/C27H27N3O7/c1-33-19-11-7-17(8-12-19)28-26(31)30-22-15-34-25-23(16-35-24(22)25)37-27(32)29-18-9-13-21(14-10-18)36-20-5-3-2-4-6-20/h2-14,22-25H,15-16H2,1H3,(H,29,32)(H2,28,30,31)/t22-,23+,24+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=140.446 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 505.527 g/mol | logS: -5.91749 | SlogP: 4.3925 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0186071 | Sterimol/B1: 3.26469 | Sterimol/B2: 4.35299 | Sterimol/B3: 4.45334 | |||
| Sterimol/B4: 4.69123 | Sterimol/L: 28.8196 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 842.619 | Positive charged surface: 569.568 | Negative charged surface: 273.051 | Volume: 461.75 | |||
| Hydrophobic surface: 691.77 | Hydrophilic surface: 150.849 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.