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| SMILES: | Fc1cc(ccc1)C(=O)NC1C=C(CC(O)C1O)C(=O)NCCC(=O)N |
| InChI: | InChI=1/C17H20FN3O5/c18-11-3-1-2-9(6-11)17(26)21-12-7-10(8-13(22)15(12)24)16(25)20-5-4-14(19)23/h1-3,6-7,12-13,15,22,24H,4-5,8H2,(H2,19,23)(H,20,25)(H,21,26)/t12-,13-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=47.591 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.361 g/mol | logS: -2.30013 | SlogP: -1.0324 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0870515 | Sterimol/B1: 2.18876 | Sterimol/B2: 3.94601 | Sterimol/B3: 4.75788 | |||
| Sterimol/B4: 7.98975 | Sterimol/L: 18.2335 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.251 | Positive charged surface: 376.848 | Negative charged surface: 242.403 | Volume: 322.375 | |||
| Hydrophobic surface: 344.541 | Hydrophilic surface: 274.71 | |||||
| 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.