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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OC)ccc3)c2O)C(=O)CCc1ccccc1 |
| InChI: | InChI=1/C34H35NO10/c1-16-29(37)20(35)13-24(44-16)45-22-15-34(42,23(36)12-11-17-7-4-3-5-8-17)14-19-26(22)33(41)28-27(31(19)39)30(38)18-9-6-10-21(43-2)25(18)32(28)40/h3-10,16,20,22,24,29,37,39,41-42H,11-15,35H2,1-2H3/p+1/t16-,20-,22+,24+,29+,34+/m1/s1 |
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Potential Energy Epot(MMFF94)=122.415 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 618.659 g/mol | logS: -5.71904 | SlogP: 2.02044 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.069779 | Sterimol/B1: 4.28963 | Sterimol/B2: 5.50631 | Sterimol/B3: 5.77901 | |||
| Sterimol/B4: 7.97709 | Sterimol/L: 20.4615 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 848.286 | Positive charged surface: 601.937 | Negative charged surface: 246.348 | Volume: 565 | |||
| Hydrophobic surface: 591.686 | Hydrophilic surface: 256.6 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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