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| SMILES: | Brc1ccccc1C(=O)NC1C=C(CC(O)C1O)C(=O)NCCC(=O)N |
| InChI: | InChI=1/C17H20BrN3O5/c18-11-4-2-1-3-10(11)17(26)21-12-7-9(8-13(22)15(12)24)16(25)20-6-5-14(19)23/h1-4,7,12-13,15,22,24H,5-6,8H2,(H2,19,23)(H,20,25)(H,21,26)/t12-,13-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=65.2403 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.267 g/mol | logS: -3.09554 | SlogP: -0.409 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0894027 | Sterimol/B1: 2.53522 | Sterimol/B2: 3.43113 | Sterimol/B3: 6.70538 | |||
| Sterimol/B4: 6.75517 | Sterimol/L: 18.2224 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.216 | Positive charged surface: 372.207 | Negative charged surface: 275.009 | Volume: 343.875 | |||
| Hydrophobic surface: 382.99 | Hydrophilic surface: 264.226 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.