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| SMILES: | O1C(CO)C(NC(=O)C(NC(OCc2ccccc2)=O)C)C([O-])C1n1c2ncnc(N)c2nc 1 |
| InChI: | InChI=1/C21H24N7O6/c1-11(26-21(32)33-8-12-5-3-2-4-6-12)19(31)27-14-13(7-29)34-20(16(14)30)28-10-25-15-17(22)23-9-24-18(15)28/h2-6,9-11,13-14,16,20,29H,7-8H2,1H3,(H,26,32)(H,27,31)(H2,22,23,24)/q-1/t11-,13-,14-,16+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=61.0498 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 470.466 g/mol | logS: -3.75381 | SlogP: 0.2589 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0825526 | Sterimol/B1: 2.06926 | Sterimol/B2: 4.79401 | Sterimol/B3: 6.85733 | |||
| Sterimol/B4: 8.04458 | Sterimol/L: 22.0859 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 770.135 | Positive charged surface: 503.545 | Negative charged surface: 266.591 | Volume: 421.25 | |||
| Hydrophobic surface: 428.22 | Hydrophilic surface: 341.915 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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