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| SMILES: | o1c(cc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])c1C)-c1cc2OCCOc2cc1 |
| InChI: | InChI=1/C19H19NO8/c1-10-12(18(23)20-13(19(24)25)3-5-17(21)22)9-15(28-10)11-2-4-14-16(8-11)27-7-6-26-14/h2,4,8-9,13H,3,5-7H2,1H3,(H,20,23)(H,21,22)(H,24,25)/p-2/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.4229 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.344 g/mol | logS: -4.6841 | SlogP: -0.59538 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0666578 | Sterimol/B1: 2.08857 | Sterimol/B2: 4.54508 | Sterimol/B3: 5.41858 | |||
| Sterimol/B4: 8.19497 | Sterimol/L: 17.8877 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.566 | Positive charged surface: 357.239 | Negative charged surface: 277.328 | Volume: 339.375 | |||
| Hydrophobic surface: 408.01 | Hydrophilic surface: 226.556 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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