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| SMILES: | O(C(=O)\C=C\C(=O)NCC(N)C(=O)NC(Cc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C17H21N3O6/c1-26-15(22)8-7-14(21)19-10-12(18)16(23)20-13(17(24)25)9-11-5-3-2-4-6-11/h2-8,12-13H,9-10,18H2,1H3,(H,19,21)(H,20,23)(H,24,25)/p-1/b8-7+/t12-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=53.1445 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.362 g/mol | logS: -2.62669 | SlogP: -2.36353 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102583 | Sterimol/B1: 2.46513 | Sterimol/B2: 5.39369 | Sterimol/B3: 5.71985 | |||
| Sterimol/B4: 6.11673 | Sterimol/L: 17.2537 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 623.382 | Positive charged surface: 375.878 | Negative charged surface: 247.504 | Volume: 333.25 | |||
| Hydrophobic surface: 377.129 | Hydrophilic surface: 246.253 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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