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| SMILES: | O=C1Nc2c(N(C1)C(=O)NC(C(C)C)C(=O)NC(C(O)C)C(=O)[O-])cccc2 |
| InChI: | InChI=1/C18H24N4O6/c1-9(2)14(16(25)20-15(10(3)23)17(26)27)21-18(28)22-8-13(24)19-11-6-4-5-7-12(11)22/h4-7,9-10,14-15,23H,8H2,1-3H3,(H,19,24)(H,20,25)(H,21,28)(H,26,27)/p-1/t10-,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.7383 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.404 g/mol | logS: -2.95741 | SlogP: -1.2052 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0774875 | Sterimol/B1: 2.49467 | Sterimol/B2: 3.27497 | Sterimol/B3: 4.10774 | |||
| Sterimol/B4: 8.9261 | Sterimol/L: 17.8286 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.765 | Positive charged surface: 372.655 | Negative charged surface: 257.11 | Volume: 356 | |||
| Hydrophobic surface: 354.055 | Hydrophilic surface: 275.71 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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