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| SMILES: | Fc1ccc(cc1)C(N(C(=O)CNC(=O)c1occc1)CC=C)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C24H28FN3O4/c1-2-14-28(21(29)16-26-23(30)20-9-6-15-32-20)22(17-10-12-18(25)13-11-17)24(31)27-19-7-4-3-5-8-19/h2,6,9-13,15,19,22H,1,3-5,7-8,14,16H2,(H,26,30)(H,27,31)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=105.609 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.503 g/mol | logS: -5.55198 | SlogP: 3.4488 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0741267 | Sterimol/B1: 2.10694 | Sterimol/B2: 2.45154 | Sterimol/B3: 6.08764 | |||
| Sterimol/B4: 8.93201 | Sterimol/L: 20.9665 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.671 | Positive charged surface: 440.258 | Negative charged surface: 289.413 | Volume: 416.375 | |||
| Hydrophobic surface: 585.284 | Hydrophilic surface: 144.387 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.