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| SMILES: | Oc1c(cccc1O)C(O)NC(CCCCNC(=O)c1cccc(O)c1O)C(=O)[O-] |
| InChI: | InChI=1/C20H24N2O8/c23-14-8-3-5-11(16(14)25)18(27)21-10-2-1-7-13(20(29)30)22-19(28)12-6-4-9-15(24)17(12)26/h3-6,8-9,13,19,22-26,28H,1-2,7,10H2,(H,21,27)(H,29,30)/p-1/t13-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=23.8262 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.41 g/mol | logS: -2.15784 | SlogP: -0.0962 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0512134 | Sterimol/B1: 2.51163 | Sterimol/B2: 4.09746 | Sterimol/B3: 5.8204 | |||
| Sterimol/B4: 7.03022 | Sterimol/L: 20.3565 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.871 | Positive charged surface: 399.011 | Negative charged surface: 285.86 | Volume: 374.625 | |||
| Hydrophobic surface: 404.055 | Hydrophilic surface: 280.816 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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