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| SMILES: | ClC12C(CC3C(O)(C(=O)C(C(=O)N)C(=O)C3N(C)C)C1=O)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/h4-6,10-11,14-15,26,32H,1,7H2,2-3H3,(H2,24,30)/t10-,11-,14-,15-,21+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=176.267 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.87 g/mol | logS: -4.09149 | SlogP: 0.119 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.227359 | Sterimol/B1: 2.57075 | Sterimol/B2: 3.62054 | Sterimol/B3: 6.4092 | |||
| Sterimol/B4: 6.93855 | Sterimol/L: 14.3446 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.492 | Positive charged surface: 361.01 | Negative charged surface: 236.482 | Volume: 379.75 | |||
| Hydrophobic surface: 304.444 | Hydrophilic surface: 293.048 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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