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| SMILES: | Clc1c2c(C(=O)C3C(CC4C(O)(C(=O)C(C(=O)N)=C(O)C4[NH+](C)C)C3=O )C2O)c(O)cc1 |
| InChI: | InChI=1/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,10,14-15,25-26,28,32H,5H2,1-2H3,(H2,23,31)/p+1/t6-,7-,10-,14-,15-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.3412 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.866 g/mol | logS: -3.19229 | SlogP: -1.6835 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.171605 | Sterimol/B1: 3.89757 | Sterimol/B2: 4.42063 | Sterimol/B3: 5.56427 | |||
| Sterimol/B4: 7.50493 | Sterimol/L: 15.8041 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.469 | Positive charged surface: 377.433 | Negative charged surface: 244.036 | Volume: 384.5 | |||
| Hydrophobic surface: 298.004 | Hydrophilic surface: 323.465 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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