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| SMILES: | O(C(=O)C)C1C2(C3N(CCC34C(N(c3cc(OC)ccc34)C)C1(O)C(OC)=O)CC=C 2)CC |
| InChI: | InChI=1/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=250.28 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 456.539 g/mol | logS: -3.44229 | SlogP: 1.6413 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.330983 | Sterimol/B1: 2.55459 | Sterimol/B2: 5.16985 | Sterimol/B3: 7.17492 | |||
| Sterimol/B4: 7.39121 | Sterimol/L: 15.0699 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.53 | Positive charged surface: 477.068 | Negative charged surface: 154.462 | Volume: 426.5 | |||
| Hydrophobic surface: 524.806 | Hydrophilic surface: 106.724 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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Ions/Tautomers related molecules
