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| SMILES: | O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C([O-])C1n1c2ncnc(N) c2nc1 |
| InChI: | InChI=1/C29H26N5O4/c30-26-23-27(32-17-31-26)34(18-33-23)28-25(36)24(35)22(38-28)16-37-29(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,22,24-25,28,35H,16H2,(H2,30,31,32)/q-1/t22-,24+,25+,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=138.67 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 508.558 g/mol | logS: -6.68308 | SlogP: 3.8816 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.193314 | Sterimol/B1: 2.2276 | Sterimol/B2: 2.60689 | Sterimol/B3: 8.28151 | |||
| Sterimol/B4: 9.02012 | Sterimol/L: 17.2614 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.243 | Positive charged surface: 477.334 | Negative charged surface: 282.909 | Volume: 479.375 | |||
| Hydrophobic surface: 539.654 | Hydrophilic surface: 220.589 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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