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| SMILES: | O1C(C)C(OC2OCCCC2)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c (C1=O)c(OC)ccc3)c2O)C(=O)CO |
| InChI: | InChI=1/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/p+1/t14-,17-,19+,21-,22+,31-,32+/m1/s1 |
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Potential Energy Epot(MMFF94)=115.42 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 628.651 g/mol | logS: -4.92791 | SlogP: 0.93087 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0286672 | Sterimol/B1: 2.74668 | Sterimol/B2: 4.59684 | Sterimol/B3: 7.41734 | |||
| Sterimol/B4: 8.85343 | Sterimol/L: 23.107 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 889.861 | Positive charged surface: 678.556 | Negative charged surface: 211.305 | Volume: 559 | |||
| Hydrophobic surface: 624.211 | Hydrophilic surface: 265.65 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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