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| SMILES: | OC1C(NC(=O)C2NCC(O)C2)C=C(CC1O)C(=O)NCC(=O)N |
| InChI: | InChI=1/C14H22N4O6/c15-11(21)5-17-13(23)6-1-8(12(22)10(20)2-6)18-14(24)9-3-7(19)4-16-9/h1,7-10,12,16,19-20,22H,2-5H2,(H2,15,21)(H,17,23)(H,18,24)/t7-,8-,9+,10-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.3412 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.352 g/mol | logS: -0.27034 | SlogP: -4.1526 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0833755 | Sterimol/B1: 3.08391 | Sterimol/B2: 3.35124 | Sterimol/B3: 4.49933 | |||
| Sterimol/B4: 7.22885 | Sterimol/L: 16.7269 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.954 | Positive charged surface: 425.543 | Negative charged surface: 164.411 | Volume: 300.25 | |||
| Hydrophobic surface: 229.51 | Hydrophilic surface: 360.444 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | 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.