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| SMILES: | Fc1ccccc1C(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)20-13-8-15-32-20)22(18-11-6-7-12-19(18)25)24(31)27-17-9-4-3-5-10-17/h2,6-8,11-13,15,17,22H,1,3-5,9-10,14,16H2,(H,26,30)(H,27,31)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=109.343 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: 0.170301 | Sterimol/B1: 2.28266 | Sterimol/B2: 2.57486 | Sterimol/B3: 7.55872 | |||
| Sterimol/B4: 10.0881 | Sterimol/L: 17.2644 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.311 | Positive charged surface: 448.451 | Negative charged surface: 278.861 | Volume: 421 | |||
| Hydrophobic surface: 591.529 | Hydrophilic surface: 135.782 | |||||
| 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.