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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+/m1/s1 |
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Potential Energy Epot(MMFF94)=109.652 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: 0.121333 | Sterimol/B1: 4.90312 | Sterimol/B2: 5.25413 | Sterimol/B3: 5.86666 | |||
| Sterimol/B4: 8.72767 | Sterimol/L: 18.6934 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 838.001 | Positive charged surface: 573.229 | Negative charged surface: 264.772 | Volume: 521.625 | |||
| Hydrophobic surface: 494.066 | Hydrophilic surface: 343.935 | |||||
| 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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