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| SMILES: | O1C(C(NC(=O)C(N)Cc2ccc(O)cc2)C(O)=O)C(O)C(O)C(O)C1C |
| InChI: | InChI=1/C17H24N2O8/c1-7-12(21)13(22)14(23)15(27-7)11(17(25)26)19-16(24)10(18)6-8-2-4-9(20)5-3-8/h2-5,7,10-15,20-23H,6,18H2,1H3,(H,19,24)(H,25,26)/t7-,10-,11+,12+,13+,14+,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=127.292 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.385 g/mol | logS: -0.9288 | SlogP: -2.29863 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118829 | Sterimol/B1: 2.15993 | Sterimol/B2: 2.94784 | Sterimol/B3: 6.37609 | |||
| Sterimol/B4: 6.90055 | Sterimol/L: 15.3461 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 615.372 | Positive charged surface: 412.689 | Negative charged surface: 202.684 | Volume: 338.25 | |||
| Hydrophobic surface: 301.231 | Hydrophilic surface: 314.141 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 9 | Acid groups: 0 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.