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| SMILES: | BrC1(C)C(OC)N(C2OC(CO)C([NH3+])C2)C(=O)NC1=O |
| InChI: | InChI=1/C11H18BrN3O5/c1-11(12)8(17)14-10(18)15(9(11)19-2)7-3-5(13)6(4-16)20-7/h5-7,9,16H,3-4,13H2,1-2H3,(H,14,17,18)/p+1/t5-,6+,7+,9+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=6.84441 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.193 g/mol | logS: -1.31701 | SlogP: -1.198 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.17981 | Sterimol/B1: 2.55157 | Sterimol/B2: 2.71502 | Sterimol/B3: 5.14579 | |||
| Sterimol/B4: 7.03937 | Sterimol/L: 13.0067 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 492.109 | Positive charged surface: 331.951 | Negative charged surface: 160.158 | Volume: 276.125 | |||
| Hydrophobic surface: 211.303 | Hydrophilic surface: 280.806 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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