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| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc(cc1C(=O)N)C(=O)C |
| InChI: | InChI=1/C17H22N2O8/c1-7(21)9-3-4-11(10(5-9)16(18)25)26-17-13(19-8(2)22)15(24)14(23)12(6-20)27-17/h3-5,12-15,17,20,23-24H,6H2,1-2H3,(H2,18,25)(H,19,22)/t12-,13+,14+,15-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=127.498 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.369 g/mol | logS: -1.74417 | SlogP: -1.6894 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0955112 | Sterimol/B1: 3.60021 | Sterimol/B2: 3.85803 | Sterimol/B3: 3.86449 | |||
| Sterimol/B4: 7.88577 | Sterimol/L: 15.2005 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.86 | Positive charged surface: 414.501 | Negative charged surface: 193.359 | Volume: 333.375 | |||
| Hydrophobic surface: 329.666 | Hydrophilic surface: 278.194 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | 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.