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| SMILES: | O1C(COC(=O)C2C3CC4CC2CC(C3)C4)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C21H26N5O5/c22-18-15-19(24-7-23-18)26(8-25-15)20-17(28)16(27)13(31-20)6-30-21(29)14-11-2-9-1-10(4-11)5-12(14)3-9/h7-14,16-17,20,27H,1-6H2,(H2,22,23,24)/q-1/t9-,10+,11-,12+,13-,14-,16+,17+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.3159 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.469 g/mol | logS: -5.35623 | SlogP: 1.1769 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0803195 | Sterimol/B1: 2.83969 | Sterimol/B2: 4.75543 | Sterimol/B3: 5.12767 | |||
| Sterimol/B4: 7.28316 | Sterimol/L: 17.053 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.457 | Positive charged surface: 492.379 | Negative charged surface: 159.078 | Volume: 381.125 | |||
| Hydrophobic surface: 399.77 | Hydrophilic surface: 251.687 | |||||
| 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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