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| SMILES: | BrCC(=O)Nc1ccc(OP(OCC2OC(N3C=CC(=O)NC3=O)C(OP(=O)([O-])[O-]) C2O)(O)=O)cc1 |
| InChI: | InChI=1/C17H20BrN3O13P2/c18-7-13(23)19-9-1-3-10(4-2-9)33-36(29,30)31-8-11-14(24)15(34-35(26,27)28)16(32-11)21-6-5-12(22)20-17(21)25/h1-6,11,14-16,24H,7-8H2,(H,19,23)(H,29,30)(H,20,22,25)(H2,26,27,28)/p-2/t11-,14-,15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=-37.3291 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 614.191 g/mol | logS: -2.93273 | SlogP: -3.2594 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0338656 | Sterimol/B1: 3.38105 | Sterimol/B2: 4.23022 | Sterimol/B3: 4.72309 | |||
| Sterimol/B4: 6.84696 | Sterimol/L: 22.6212 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 784.252 | Positive charged surface: 331.051 | Negative charged surface: 453.201 | Volume: 430.25 | |||
| Hydrophobic surface: 294.283 | Hydrophilic surface: 489.969 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 10 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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