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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1)NC(=O)C(N1C(=O)c2c(c ccc2)C1=O)Cc1ccccc1 |
| InChI: | InChI=1/C27H23N6O8/c34-11-17-19(35)20(36)26(41-17)32-12-28-18-21(32)29-27(31-23(18)38)30-22(37)16(10-13-6-2-1-3-7-13)33-24(39)14-8-4-5-9-15(14)25(33)40/h1-9,12,16-17,19-20,26,34-35H,10-11H2,(H2,29,30,31,37,38)/q-1/t16-,17+,19-,20-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=86.9081 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 559.515 g/mol | logS: -5.19206 | SlogP: -0.21713 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0982441 | Sterimol/B1: 3.06734 | Sterimol/B2: 4.97534 | Sterimol/B3: 6.26527 | |||
| Sterimol/B4: 9.33548 | Sterimol/L: 18.6281 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 819.461 | Positive charged surface: 452.55 | Negative charged surface: 366.911 | Volume: 483.5 | |||
| Hydrophobic surface: 505.285 | Hydrophilic surface: 314.176 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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