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| SMILES: | Fc1cc(ccc1)C(=O)NC1C=C(CC(O)C1O)C(=O)NCC(=O)N |
| InChI: | InChI=1/C16H18FN3O5/c17-10-3-1-2-8(4-10)16(25)20-11-5-9(6-12(21)14(11)23)15(24)19-7-13(18)22/h1-5,11-12,14,21,23H,6-7H2,(H2,18,22)(H,19,24)(H,20,25)/t11-,12-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=60.9234 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.334 g/mol | logS: -2.41821 | SlogP: -1.4225 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102792 | Sterimol/B1: 2.16391 | Sterimol/B2: 3.94903 | Sterimol/B3: 4.69451 | |||
| Sterimol/B4: 7.68221 | Sterimol/L: 17.1721 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.103 | Positive charged surface: 347.642 | Negative charged surface: 239.461 | Volume: 305.5 | |||
| Hydrophobic surface: 307.515 | Hydrophilic surface: 279.588 | |||||
| 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.