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| SMILES: | O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NC(=O)CCC |
| InChI: | InChI=1/C13H19N3O6/c1-2-3-9(18)14-8-4-5-16(13(21)15-8)12-11(20)10(19)7(6-17)22-12/h4-5,7,10-12,17,19-20H,2-3,6H2,1H3,(H,14,15,18,21)/t7-,10+,11+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=81.9374 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.31 g/mol | logS: -1.07808 | SlogP: -1.3105 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.035165 | Sterimol/B1: 2.98744 | Sterimol/B2: 3.94609 | Sterimol/B3: 4.54866 | |||
| Sterimol/B4: 4.60491 | Sterimol/L: 16.9318 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.637 | Positive charged surface: 380.424 | Negative charged surface: 164.213 | Volume: 272.5 | |||
| Hydrophobic surface: 275.678 | Hydrophilic surface: 268.959 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.