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| SMILES: | OC1C(CC(=O)CC1O)C(NC(=O)C(NC(=O)C)C)C(O)C |
| InChI: | InChI=1/C14H24N2O6/c1-6(15-8(3)18)14(22)16-12(7(2)17)10-4-9(19)5-11(20)13(10)21/h6-7,10-13,17,20-21H,4-5H2,1-3H3,(H,15,18)(H,16,22)/t6-,7-,10+,11+,12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=73.385 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 316.354 g/mol | logS: -0.3102 | SlogP: -1.9225 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0923984 | Sterimol/B1: 2.48845 | Sterimol/B2: 3.32322 | Sterimol/B3: 3.88696 | |||
| Sterimol/B4: 7.544 | Sterimol/L: 14.925 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 534.733 | Positive charged surface: 352.043 | Negative charged surface: 182.69 | Volume: 290.75 | |||
| Hydrophobic surface: 292.038 | Hydrophilic surface: 242.695 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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.