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| SMILES: | O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NC(C(C)C)C(=O)NC(C(=O)[O-])C)( C)C |
| InChI: | InChI=1/C20H32N2O9/c1-8(2)10(15(23)21-9(3)17(25)26)22-16(24)13-11-12(29-19(4,5)28-11)14-18(27-13)31-20(6,7)30-14/h8-14,18H,1-7H3,(H,21,23)(H,22,24)(H,25,26)/p-1/t9-,10-,11+,12+,13+,14-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=104.068 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.473 g/mol | logS: -3.71114 | SlogP: -1.2217 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.142883 | Sterimol/B1: 3.95208 | Sterimol/B2: 4.132 | Sterimol/B3: 5.84849 | |||
| Sterimol/B4: 6.69997 | Sterimol/L: 19.134 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.596 | Positive charged surface: 440.414 | Negative charged surface: 263.182 | Volume: 405.625 | |||
| Hydrophobic surface: 394.809 | Hydrophilic surface: 308.787 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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