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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)NC(C(=O)NN)CO |
| InChI: | InChI=1/C15H22N4O6/c1-9(21)12(14(23)17-11(7-20)13(22)19-16)18-15(24)25-8-10-5-3-2-4-6-10/h2-6,9,11-12,20-21H,7-8,16H2,1H3,(H,17,23)(H,18,24)(H,19,22)/t9-,11-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=93.5821 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.363 g/mol | logS: -1.96102 | SlogP: -1.6044 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0580464 | Sterimol/B1: 2.55191 | Sterimol/B2: 2.56645 | Sterimol/B3: 4.63606 | |||
| Sterimol/B4: 7.88805 | Sterimol/L: 18.989 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.609 | Positive charged surface: 408.826 | Negative charged surface: 216.784 | Volume: 321.75 | |||
| Hydrophobic surface: 325.007 | Hydrophilic surface: 300.602 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.