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| SMILES: | O1C(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(NC(=O)C)C1OCc1ccccc1 |
| InChI: | InChI=1/C21H31NO11/c1-10(25)22-14-19(33-21-18(29)17(28)15(26)12(7-23)32-21)16(27)13(8-24)31-20(14)30-9-11-5-3-2-4-6-11/h2-6,12-21,23-24,26-29H,7-9H2,1H3,(H,22,25)/t12-,13-,14-,15+,16+,17+,18+,19-,20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=157.309 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 473.475 g/mol | logS: -0.95283 | SlogP: -2.7625 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0570476 | Sterimol/B1: 2.14738 | Sterimol/B2: 3.04806 | Sterimol/B3: 4.02234 | |||
| Sterimol/B4: 10.8596 | Sterimol/L: 18.5566 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.403 | Positive charged surface: 535.492 | Negative charged surface: 205.911 | Volume: 420.375 | |||
| Hydrophobic surface: 459.088 | Hydrophilic surface: 282.315 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.