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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)CO |
| InChI: | InChI=1/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13+,15+,17-,22+,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=117.086 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 544.533 g/mol | logS: -3.80521 | SlogP: -0.62003 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0766693 | Sterimol/B1: 2.24371 | Sterimol/B2: 4.51971 | Sterimol/B3: 6.16729 | |||
| Sterimol/B4: 10.9025 | Sterimol/L: 16.8882 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 779.006 | Positive charged surface: 569.44 | Negative charged surface: 209.567 | Volume: 472.5 | |||
| Hydrophobic surface: 453.749 | Hydrophilic surface: 325.257 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | 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: 3 | Oprea's lead like rule: 0 | ||||
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