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| SMILES: | O=C1NC(=O)N(C=C1)CCCCCOC(=O)NC(CCCNC(=O)N)C(=O)[O-] |
| InChI: | InChI=1/C16H25N5O7/c17-14(25)18-7-4-5-11(13(23)24)19-16(27)28-10-3-1-2-8-21-9-6-12(22)20-15(21)26/h6,9,11H,1-5,7-8,10H2,(H,19,27)(H,23,24)(H3,17,18,25)(H,20,22,26)/p-1/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=-50.9599 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.396 g/mol | logS: -1.94137 | SlogP: -1.4846 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0324337 | Sterimol/B1: 3.4398 | Sterimol/B2: 3.69482 | Sterimol/B3: 3.69916 | |||
| Sterimol/B4: 8.69619 | Sterimol/L: 21.6892 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.457 | Positive charged surface: 465.306 | Negative charged surface: 261.151 | Volume: 354.625 | |||
| Hydrophobic surface: 332.405 | Hydrophilic surface: 394.052 | |||||
| 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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