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| SMILES: | ClC12C(CC3C(O)(C1=O)C(O)=C(C(=O)N)C(=O)C3[NH+](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/h4-6,10-11,15,26,29,32H,1,7H2,2-3H3,(H2,24,30)/p+1/t10-,11-,15+,21+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=104.381 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.878 g/mol | logS: -4.16876 | SlogP: -0.6713 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.170933 | Sterimol/B1: 1.969 | Sterimol/B2: 4.42422 | Sterimol/B3: 5.10482 | |||
| Sterimol/B4: 8.60913 | Sterimol/L: 15.2664 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.842 | Positive charged surface: 354.021 | Negative charged surface: 260.822 | Volume: 392.75 | |||
| Hydrophobic surface: 264.693 | Hydrophilic surface: 350.149 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| 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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