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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)N |
| InChI: | InChI=1/C26H28N2O10/c1-9-20(29)12(27)6-15(37-9)38-14-8-26(35,25(28)34)7-11-17(14)24(33)19-18(22(11)31)21(30)10-4-3-5-13(36-2)16(10)23(19)32/h3-5,9,12,14-15,20,29,31,33,35H,6-8,27H2,1-2H3,(H2,28,34)/p+1/t9-,12+,14+,15-,20-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=106.992 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 529.522 g/mol | logS: -3.95496 | SlogP: -0.69613 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0801408 | Sterimol/B1: 2.09787 | Sterimol/B2: 5.00289 | Sterimol/B3: 5.94617 | |||
| Sterimol/B4: 8.84043 | Sterimol/L: 16.7109 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 749.098 | Positive charged surface: 552.643 | Negative charged surface: 196.455 | Volume: 456.875 | |||
| Hydrophobic surface: 418.401 | Hydrophilic surface: 330.697 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 10 | 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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