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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 OC(=O)C)C)C(C)C(OC2OC(C)C(O)C(OC)(C2)C)C(C)C1=O)C |
| InChI: | InChI=1/C39H69NO14/c1-15-27-39(11,47)32(43)21(4)29(42)19(2)17-37(9,46)34(54-36-31(51-25(8)41)26(40(12)13)16-20(3)49-36)22(5)30(23(6)35(45)52-27)53-28-18-38(10,48-14)33(44)24(7)50-28/h19-24,26-28,30-34,36,43-44,46-47H,15-18H2,1-14H3/p+1/t19-,20+,21-,22-,23+,24+,26-,27+,28-,30+,31-,32-,33-,34-,36-,37-,38-,39+/m1/s1 |
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Potential Energy Epot(MMFF94)=179.907 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 776.982 g/mol | logS: -4.15506 | SlogP: 0.9393 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.498928 | Sterimol/B1: 2.44645 | Sterimol/B2: 3.8226 | Sterimol/B3: 8.99958 | |||
| Sterimol/B4: 12.1152 | Sterimol/L: 16.7477 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 900.171 | Positive charged surface: 681.209 | Negative charged surface: 218.962 | Volume: 766.375 | |||
| Hydrophobic surface: 635.209 | Hydrophilic surface: 264.962 | |||||
| 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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