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| SMILES: | Brc1ccccc1NC(=O)NC1C=C(CC(O)C1O)C(=O)NCC(=O)N |
| InChI: | InChI=1/C16H19BrN4O5/c17-9-3-1-2-4-10(9)20-16(26)21-11-5-8(6-12(22)14(11)24)15(25)19-7-13(18)23/h1-5,11-12,14,22,24H,6-7H2,(H2,18,23)(H,19,25)(H2,20,21,26)/t11-,12-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.3431 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.255 g/mol | logS: -3.1108 | SlogP: -0.4074 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0721233 | Sterimol/B1: 2.47164 | Sterimol/B2: 3.70206 | Sterimol/B3: 6.42532 | |||
| Sterimol/B4: 7.30836 | Sterimol/L: 18.1051 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.49 | Positive charged surface: 367.299 | Negative charged surface: 274.191 | Volume: 339.25 | |||
| Hydrophobic surface: 347.585 | Hydrophilic surface: 293.905 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.