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| SMILES: | O1C(C)C(O)C([NH+](CC)CC)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1 =O)c(OC)ccc3)c2O)C(=O)CO |
| InChI: | InChI=1/C31H37NO11/c1-5-32(6-2)17-10-21(42-14(3)26(17)35)43-19-12-31(40,20(34)13-33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-8-7-9-18(41-4)22(15)29(25)38/h7-9,14,17,19,21,26,33,35,37,39-40H,5-6,10-13H2,1-4H3/p+1/t14-,17+,19+,21+,26+,31+/m1/s1 |
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Potential Energy Epot(MMFF94)=131.971 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 600.641 g/mol | logS: -4.66616 | SlogP: 0.06277 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0879626 | Sterimol/B1: 2.38276 | Sterimol/B2: 2.86484 | Sterimol/B3: 5.27955 | |||
| Sterimol/B4: 12.4357 | Sterimol/L: 17.231 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 811.749 | Positive charged surface: 585.19 | Negative charged surface: 226.558 | Volume: 547.625 | |||
| Hydrophobic surface: 527.026 | Hydrophilic surface: 284.723 | |||||
| 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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