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| SMILES: | S(C(=O)C)CC(=O)C1(O)CC(OC2OC(C)C(O)C([NH3+])C2)c2c(C1)c(O)c1 c(C(=O)c3c(cccc3OC)C1=O)c2O |
| InChI: | InChI=1/C29H31NO11S/c1-11-24(33)15(30)7-19(40-11)41-17-9-29(38,18(32)10-42-12(2)31)8-14-21(17)28(37)23-22(26(14)35)25(34)13-5-4-6-16(39-3)20(13)27(23)36/h4-6,11,15,17,19,24,33,35,37-38H,7-10,30H2,1-3H3/p+1/t11-,15+,17-,19-,24+,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=111.61 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 602.637 g/mol | logS: -5.3943 | SlogP: 0.66737 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.134971 | Sterimol/B1: 3.77468 | Sterimol/B2: 5.33598 | Sterimol/B3: 6.37289 | |||
| Sterimol/B4: 9.20081 | Sterimol/L: 18.7288 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 842.917 | Positive charged surface: 578.942 | Negative charged surface: 263.974 | Volume: 519.5 | |||
| Hydrophobic surface: 496.037 | Hydrophilic surface: 346.88 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 11 | 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: 2 | Oprea's lead like rule: 0 | ||||
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