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| SMILES: | O1C(COCC(C(O)C(O)C(=O)NCCC)C(O)CO)C(C)C(C)C(C)C1CO |
| InChI: | InChI=1/C20H39NO8/c1-5-6-21-20(27)19(26)18(25)14(15(24)7-22)9-28-10-17-13(4)11(2)12(3)16(8-23)29-17/h11-19,22-26H,5-10H2,1-4H3,(H,21,27)/t11-,12+,13-,14+,15-,16+,17-,18+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=144.085 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.531 g/mol | logS: -1.31391 | SlogP: -1.1116 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0890163 | Sterimol/B1: 2.83977 | Sterimol/B2: 4.28583 | Sterimol/B3: 4.30922 | |||
| Sterimol/B4: 7.70481 | Sterimol/L: 19.4597 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.203 | Positive charged surface: 534.892 | Negative charged surface: 190.311 | Volume: 407.25 | |||
| Hydrophobic surface: 410.996 | Hydrophilic surface: 314.207 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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.