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| SMILES: | O1C(CO)C(O)C(OC(=O)c2ccccc2)C(NC(=O)C)C1OCc1ccccc1 |
| InChI: | InChI=1/C22H25NO7/c1-14(25)23-18-20(30-21(27)16-10-6-3-7-11-16)19(26)17(12-24)29-22(18)28-13-15-8-4-2-5-9-15/h2-11,17-20,22,24,26H,12-13H2,1H3,(H,23,25)/t17-,18+,19+,20-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=109.804 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.442 g/mol | logS: -3.62421 | SlogP: 1.278 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112889 | Sterimol/B1: 2.17347 | Sterimol/B2: 2.42451 | Sterimol/B3: 6.65703 | |||
| Sterimol/B4: 9.08482 | Sterimol/L: 18.7734 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.607 | Positive charged surface: 443.899 | Negative charged surface: 264.708 | Volume: 387.25 | |||
| Hydrophobic surface: 566.776 | Hydrophilic surface: 141.831 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.