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| SMILES: | OC12C(CC(O)=C(C(=O)N)C1=O)CC1C(C2=O)C(=O)c2c(C1)cccc2O |
| InChI: | InChI=1/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,13,21-22,27H,4-6H2,(H2,20,26)/t8-,9-,13+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.7893 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.345 g/mol | logS: -3.04388 | SlogP: -0.04633 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.336881 | Sterimol/B1: 3.31334 | Sterimol/B2: 5.00032 | Sterimol/B3: 5.11585 | |||
| Sterimol/B4: 5.2921 | Sterimol/L: 11.9327 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 501.524 | Positive charged surface: 286.298 | Negative charged surface: 215.225 | Volume: 308.125 | |||
| Hydrophobic surface: 260.056 | Hydrophilic surface: 241.468 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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