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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(cccc3)C 1=O)c2O)C(=O)C |
| InChI: | InChI=1/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/p+1/t10-,15-,16-,17+,21+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=94.8153 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 498.508 g/mol | logS: -3.96473 | SlogP: 0.39897 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0948224 | Sterimol/B1: 2.06536 | Sterimol/B2: 4.90804 | Sterimol/B3: 6.90712 | |||
| Sterimol/B4: 9.849 | Sterimol/L: 17.1797 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.305 | Positive charged surface: 486.472 | Negative charged surface: 241.833 | Volume: 438.75 | |||
| Hydrophobic surface: 455.412 | Hydrophilic surface: 272.893 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 1 | |||
| 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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