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| SMILES: | O1C(CC)C(O)(C)C(O)C(C)C(=O)C(CC(OC)(C)C(OC2OC(CC([NH+](C)C)C 2O)C)C(C)C(OC2OC(C)C(O)C(OC)(C2)C)C(C)C1=O)C |
| InChI: | InChI=1/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/p+1/t19-,20+,21-,22-,23+,24+,25-,26+,27-,29-,30+,31-,32-,33-,35-,36-,37-,38+/m1/s1 |
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Potential Energy Epot(MMFF94)=186.512 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 748.972 g/mol | logS: -3.88217 | SlogP: 1.0226 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.508672 | Sterimol/B1: 2.46731 | Sterimol/B2: 6.64542 | Sterimol/B3: 8.03378 | |||
| Sterimol/B4: 11.4107 | Sterimol/L: 16.3306 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 919.791 | Positive charged surface: 719.661 | Negative charged surface: 200.13 | Volume: 749 | |||
| Hydrophobic surface: 655.456 | Hydrophilic surface: 264.335 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 18 | ||||||
| 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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