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| SMILES: | O=C1NC(=O)N(C=C1)CCCCOC(=O)NC(CCCNC(=O)N)C(=O)[O-] |
| InChI: | InChI=1/C15H23N5O7/c16-13(24)17-6-3-4-10(12(22)23)18-15(26)27-9-2-1-7-20-8-5-11(21)19-14(20)25/h5,8,10H,1-4,6-7,9H2,(H,18,26)(H,22,23)(H3,16,17,24)(H,19,21,25)/p-1/t10-/m0/s1 |
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Potential Energy Epot(MMFF94)=-50.9387 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.369 g/mol | logS: -1.7396 | SlogP: -1.8747 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0232987 | Sterimol/B1: 3.36961 | Sterimol/B2: 3.601 | Sterimol/B3: 5.70541 | |||
| Sterimol/B4: 5.97534 | Sterimol/L: 21.8084 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.448 | Positive charged surface: 436.677 | Negative charged surface: 255.771 | Volume: 338.875 | |||
| Hydrophobic surface: 294.574 | Hydrophilic surface: 397.874 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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