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| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1OC)C(=O)NCCO |
| InChI: | InChI=1/C16H23NO9/c1-24-10-6-8(15(23)17-4-5-18)2-3-9(10)25-16-14(22)13(21)12(20)11(7-19)26-16/h2-3,6,11-14,16,18-22H,4-5,7H2,1H3,(H,17,23)/t11-,12-,13+,14-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=121.552 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.358 g/mol | logS: -0.79128 | SlogP: -2.404 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0583268 | Sterimol/B1: 2.4132 | Sterimol/B2: 2.88416 | Sterimol/B3: 4.27643 | |||
| Sterimol/B4: 10.0071 | Sterimol/L: 16.6267 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.237 | Positive charged surface: 488.037 | Negative charged surface: 145.2 | Volume: 324.75 | |||
| Hydrophobic surface: 360.692 | Hydrophilic surface: 272.545 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.