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| SMILES: | Brc1ccc2[nH]cc(OC3(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C3)C(=O)[O-]) c2c1Cl |
| InChI: | InChI=1/C19H22BrClN2O9/c1-7(25)23-15-10(26)4-19(18(29)30,32-17(15)16(28)11(27)6-24)31-12-5-22-9-3-2-8(20)14(21)13(9)12/h2-3,5,10-11,15-17,22,24,26-28H,4,6H2,1H3,(H,23,25)(H,29,30)/p-1/t10-,11-,15+,16-,17+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=108.717 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 536.739 g/mol | logS: -3.72511 | SlogP: -1.2226 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.458174 | Sterimol/B1: 2.3339 | Sterimol/B2: 5.35791 | Sterimol/B3: 7.93097 | |||
| Sterimol/B4: 8.68919 | Sterimol/L: 13.9484 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.254 | Positive charged surface: 313.717 | Negative charged surface: 342.263 | Volume: 407.5 | |||
| Hydrophobic surface: 414.926 | Hydrophilic surface: 244.328 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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