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| SMILES: | O1C(C)C(O)C([NH2+]Cc2ccccc2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3 c(C1=O)c(OC)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C34H35NO10/c1-16-29(37)21(35-15-18-8-5-4-6-9-18)12-24(44-16)45-23-14-34(42,17(2)36)13-20-26(23)33(41)28-27(31(20)39)30(38)19-10-7-11-22(43-3)25(19)32(28)40/h4-11,16,21,23-24,29,35,37,39,41-42H,12-15H2,1-3H3/p+1/t16-,21-,23+,24+,29+,34+/m1/s1 |
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Potential Energy Epot(MMFF94)=123.623 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 618.659 g/mol | logS: -5.85859 | SlogP: 2.19567 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0925321 | Sterimol/B1: 2.24422 | Sterimol/B2: 3.73938 | Sterimol/B3: 6.77103 | |||
| Sterimol/B4: 12.1387 | Sterimol/L: 20.0867 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 900.553 | Positive charged surface: 603.685 | Negative charged surface: 296.868 | Volume: 566.125 | |||
| Hydrophobic surface: 668.602 | Hydrophilic surface: 231.951 | |||||
| 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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