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| SMILES: | O1C(CC)C(O)(C)C(O)C(C)C(=O)C(CC(O)(C)C(OC2OC(CC([NH+](C)C)C2 O)C)C(C)C(OC2OC(C)C(O)C(OC)(C2)C)C(C)C1=O)C |
| InChI: | InChI=1/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/p+1/t18-,19+,20-,21-,22+,23+,24-,25-,26-,28-,29+,30-,31-,32-,34-,35-,36-,37-/m1/s1 |
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Potential Energy Epot(MMFF94)=182.163 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 734.945 g/mol | logS: -3.53699 | SlogP: 0.3685 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.445738 | Sterimol/B1: 2.39279 | Sterimol/B2: 5.76693 | Sterimol/B3: 7.46176 | |||
| Sterimol/B4: 10.6972 | Sterimol/L: 16.4806 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 851.205 | Positive charged surface: 658.778 | Negative charged surface: 192.427 | Volume: 726.625 | |||
| Hydrophobic surface: 603.227 | Hydrophilic surface: 247.978 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 3 | Oprea's lead like rule: 0 | ||||
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