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| SMILES: | Fc1cc(NC(=O)NC2C=C(CC(O)C2O)C(=O)NCCC(=O)N)ccc1 |
| InChI: | InChI=1/C17H21FN4O5/c18-10-2-1-3-11(8-10)21-17(27)22-12-6-9(7-13(23)15(12)25)16(26)20-5-4-14(19)24/h1-3,6,8,12-13,15,23,25H,4-5,7H2,(H2,19,24)(H,20,26)(H2,21,22,27)/t12-,13-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.7537 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.376 g/mol | logS: -2.19731 | SlogP: -0.6407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0577971 | Sterimol/B1: 2.5106 | Sterimol/B2: 2.7326 | Sterimol/B3: 4.94832 | |||
| Sterimol/B4: 8.67871 | Sterimol/L: 19.046 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.834 | Positive charged surface: 418.824 | Negative charged surface: 231.01 | Volume: 333.375 | |||
| Hydrophobic surface: 351.388 | Hydrophilic surface: 298.446 | |||||
| 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.