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| SMILES: | O1c2c(OC1)cc1c(c2)C(C(C(=O)NNCC)C(CO)C1O)c1cc(OC)c(OC)c(OC)c 1 |
| InChI: | InChI=1/C24H30N2O8/c1-5-25-26-24(29)21-15(10-27)22(28)14-9-17-16(33-11-34-17)8-13(14)20(21)12-6-18(30-2)23(32-4)19(7-12)31-3/h6-9,15,20-22,25,27-28H,5,10-11H2,1-4H3,(H,26,29)/t15-,20+,21+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=172.403 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.51 g/mol | logS: -2.91581 | SlogP: 1.5809 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.298966 | Sterimol/B1: 3.45261 | Sterimol/B2: 4.52935 | Sterimol/B3: 6.40403 | |||
| Sterimol/B4: 10.347 | Sterimol/L: 17.0746 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.684 | Positive charged surface: 596.777 | Negative charged surface: 137.907 | Volume: 433.5 | |||
| Hydrophobic surface: 519.17 | Hydrophilic surface: 215.514 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.