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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)C |
| InChI: | InChI=1/C32H37NO10/c1-15-27(35)19(33-10-5-4-6-11-33)12-22(42-15)43-21-14-32(40,16(2)34)13-18-24(21)31(39)26-25(29(18)37)28(36)17-8-7-9-20(41-3)23(17)30(26)38/h7-9,15,19,21-22,27,35,37,39-40H,4-6,10-14H2,1-3H3/p+1/t15-,19-,21+,22+,27+,32+/m1/s1 |
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Potential Energy Epot(MMFF94)=115.395 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 596.653 g/mol | logS: -4.97579 | SlogP: 1.23447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0807504 | Sterimol/B1: 2.3202 | Sterimol/B2: 4.52324 | Sterimol/B3: 5.80159 | |||
| Sterimol/B4: 10.6957 | Sterimol/L: 19.0441 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 853.71 | Positive charged surface: 623.679 | Negative charged surface: 230.031 | Volume: 543.875 | |||
| Hydrophobic surface: 629.203 | Hydrophilic surface: 224.507 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 10 | 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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