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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(=N\[N-]C(=O)N)/C |
| InChI: | InChI=1/C28H32N4O10/c1-10-22(33)14(29)7-17(41-10)42-16-9-28(39,11(2)31-32-27(30)38)8-13-19(16)26(37)21-20(24(13)35)23(34)12-5-4-6-15(40-3)18(12)25(21)36/h4-6,10,14,16-17,22,33,35,37,39H,7-9,29H2,1-3H3,(H3,30,32,38)/p+1/b31-11+/t10-,14+,16-,17-,22+,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.6828 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 584.582 g/mol | logS: -4.36597 | SlogP: 0.64687 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0883471 | Sterimol/B1: 2.1789 | Sterimol/B2: 2.30578 | Sterimol/B3: 6.28651 | |||
| Sterimol/B4: 13.3641 | Sterimol/L: 18.3481 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 836.546 | Positive charged surface: 599.086 | Negative charged surface: 237.46 | Volume: 508.25 | |||
| Hydrophobic surface: 456.156 | Hydrophilic surface: 380.39 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 10 | Acid groups: 2 | 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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