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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCC(c3ccccc3C)c3cc(OC)cc(OC)c3) c2nc1 |
| InChI: | InChI=1/C27H30N5O6/c1-15-6-4-5-7-19(15)20(16-8-17(36-2)10-18(9-16)37-3)11-28-25-22-26(30-13-29-25)32(14-31-22)27-24(35)23(34)21(12-33)38-27/h4-10,13-14,20-21,23-24,27,33-34H,11-12H2,1-3H3,(H,28,29,30)/q-1/t20-,21+,23-,24-,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=125.704 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 520.566 g/mol | logS: -5.15629 | SlogP: 2.54112 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0805427 | Sterimol/B1: 3.30149 | Sterimol/B2: 3.76655 | Sterimol/B3: 6.69219 | |||
| Sterimol/B4: 8.69987 | Sterimol/L: 21.6222 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 839.042 | Positive charged surface: 596.58 | Negative charged surface: 242.462 | Volume: 488 | |||
| Hydrophobic surface: 621.676 | Hydrophilic surface: 217.366 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | 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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