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| SMILES: | O1C(C)C(O)C([NH2+]CC(=O)[O-])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c 3c(C1=O)c(OC)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C29H31NO12/c1-11-24(34)15(30-10-18(32)33)7-19(41-11)42-17-9-29(39,12(2)31)8-14-21(17)28(38)23-22(26(14)36)25(35)13-5-4-6-16(40-3)20(13)27(23)37/h4-6,11,15,17,19,24,30,34,36,38-39H,7-10H2,1-3H3,(H,32,33)/p-1/t11-,15+,17-,19-,24-,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=147.536 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 585.562 g/mol | logS: -4.34698 | SlogP: -1.52103 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0593782 | Sterimol/B1: 4.19255 | Sterimol/B2: 4.5313 | Sterimol/B3: 5.94675 | |||
| Sterimol/B4: 8.04041 | Sterimol/L: 18.8186 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 806.81 | Positive charged surface: 509.441 | Negative charged surface: 297.369 | Volume: 505 | |||
| Hydrophobic surface: 470.404 | Hydrophilic surface: 336.406 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 2 | Oprea's lead like rule: 0 | ||||
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