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| SMILES: | O1C(C)C(O)C([NH+]2CCCCC2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C 1=O)c(OC)ccc3)c2O)C(=O)CO |
| InChI: | InChI=1/C32H37NO11/c1-15-27(36)18(33-9-4-3-5-10-33)11-22(43-15)44-20-13-32(41,21(35)14-34)12-17-24(20)31(40)26-25(29(17)38)28(37)16-7-6-8-19(42-2)23(16)30(26)39/h6-8,15,18,20,22,27,34,36,38,40-41H,3-5,9-14H2,1-2H3/p+1/t15-,18+,20-,22-,27+,32-/m0/s1 |
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Potential Energy Epot(MMFF94)=119.634 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 612.652 g/mol | logS: -4.76589 | SlogP: 0.20687 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0805155 | Sterimol/B1: 2.18434 | Sterimol/B2: 7.09502 | Sterimol/B3: 7.80312 | |||
| Sterimol/B4: 9.48041 | Sterimol/L: 18.9575 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 877.962 | Positive charged surface: 644.135 | Negative charged surface: 233.828 | Volume: 550.5 | |||
| Hydrophobic surface: 601.493 | Hydrophilic surface: 276.469 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 3 | Oprea's lead like rule: 0 | ||||
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