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| SMILES: | O1C(COC(=O)C23CC4CC(C2)CC(C3)C4)C(O)C([O-])C1n1c2ncnc(N)c2nc 1 |
| InChI: | InChI=1/C21H26N5O5/c22-17-14-18(24-8-23-17)26(9-25-14)19-16(28)15(27)13(31-19)7-30-20(29)21-4-10-1-11(5-21)3-12(2-10)6-21/h8-13,15-16,19,27H,1-7H2,(H2,22,23,24)/q-1/t10-,11+,12-,13-,15+,16-,19-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.1164 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.469 g/mol | logS: -5.04278 | SlogP: 1.321 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0831177 | Sterimol/B1: 2.35578 | Sterimol/B2: 4.27653 | Sterimol/B3: 5.586 | |||
| Sterimol/B4: 7.32195 | Sterimol/L: 17.1083 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.741 | Positive charged surface: 495.243 | Negative charged surface: 172.498 | Volume: 382.375 | |||
| Hydrophobic surface: 399.666 | Hydrophilic surface: 268.075 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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