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| SMILES: | O=C1N=C(NC=2NCC(N(C1=2)C(=O)C(OCC)=O)CNc1ccc(cc1)C(=O)NC(CCC (=O)[O-])C(=O)[O-])N |
| InChI: | InChI=1/C23H27N7O9/c1-2-39-22(38)20(35)30-13(10-26-17-16(30)19(34)29-23(24)28-17)9-25-12-5-3-11(4-6-12)18(33)27-14(21(36)37)7-8-15(31)32/h3-6,13-14,25H,2,7-10H2,1H3,(H,27,33)(H,31,32)(H,36,37)(H4,24,26,28,29,34)/p-2/t13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=110.916 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 543.493 g/mol | logS: -4.08506 | SlogP: -4.546 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0963684 | Sterimol/B1: 2.53363 | Sterimol/B2: 3.59271 | Sterimol/B3: 5.8247 | |||
| Sterimol/B4: 11.6395 | Sterimol/L: 19.375 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 823.756 | Positive charged surface: 494.54 | Negative charged surface: 329.216 | Volume: 463.5 | |||
| Hydrophobic surface: 346.978 | Hydrophilic surface: 476.778 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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