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| SMILES: | ClC12C(CC3C(O)(C1=O)C(=O)\C(=C(\O)/N)\C(=O)C3N(C)C)C(c1c(C2= O)c(O)ccc1)=C |
| InChI: | InChI=1/C22H21ClN2O7/c1-8-9-5-4-6-12(26)13(9)17(28)21(23)10(8)7-11-15(25(2)3)16(27)14(19(24)30)18(29)22(11,32)20(21)31/h4-6,10-11,15,26,30,32H,1,7,24H2,2-3H3/b19-14-/t10-,11-,15-,21+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=187.966 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.87 g/mol | logS: -3.99326 | SlogP: 0.7458 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.240735 | Sterimol/B1: 2.93783 | Sterimol/B2: 3.54822 | Sterimol/B3: 7.00388 | |||
| Sterimol/B4: 7.84662 | Sterimol/L: 14.0894 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 594.833 | Positive charged surface: 372.867 | Negative charged surface: 221.965 | Volume: 382.25 | |||
| Hydrophobic surface: 301.711 | Hydrophilic surface: 293.122 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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