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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(C(=O)C)C(OC)c2c1c(O)c1c(C(=O) c3c(C1=O)c(OC)ccc3)c2O |
| InChI: | InChI=1/C28H31NO11/c1-10-22(31)13(29)8-16(39-10)40-15-9-28(36,11(2)30)27(38-4)21-18(15)25(34)20-19(26(21)35)23(32)12-6-5-7-14(37-3)17(12)24(20)33/h5-7,10,13,15-16,22,27,31,34-36H,8-9,29H2,1-4H3/p+1/t10-,13-,15-,16+,22+,27-,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=120.752 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 558.56 g/mol | logS: -4.09628 | SlogP: 0.6481 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.132709 | Sterimol/B1: 2.33534 | Sterimol/B2: 2.94534 | Sterimol/B3: 7.3236 | |||
| Sterimol/B4: 11.7749 | Sterimol/L: 16.6099 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.569 | Positive charged surface: 585.941 | Negative charged surface: 199.629 | Volume: 488.75 | |||
| Hydrophobic surface: 522.591 | Hydrophilic surface: 262.978 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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