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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)C |
| InChI: | InChI=1/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,14+,16+,17-,22+,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=113.243 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 528.534 g/mol | logS: -4.01511 | SlogP: 0.40757 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0743221 | Sterimol/B1: 2.20797 | Sterimol/B2: 5.27864 | Sterimol/B3: 6.06282 | |||
| Sterimol/B4: 9.99613 | Sterimol/L: 17.1809 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 763.075 | Positive charged surface: 551.538 | Negative charged surface: 211.537 | Volume: 464.625 | |||
| Hydrophobic surface: 475.641 | Hydrophilic surface: 287.434 | |||||
| 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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