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| SMILES: | Fc1ccc(cc1)-c1c2c(nc(C3CC3)c1\C=C\C(O)CC(O)CC(=O)[O-])n(nc2C )C(C)(C)C |
| InChI: | InChI=1/C27H32FN3O4/c1-15-23-24(16-7-9-18(28)10-8-16)21(12-11-19(32)13-20(33)14-22(34)35)25(17-5-6-17)29-26(23)31(30-15)27(2,3)4/h7-12,17,19-20,32-33H,5-6,13-14H2,1-4H3,(H,34,35)/p-1/b12-11+/t19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.2949 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.56 g/mol | logS: -6.58608 | SlogP: 3.75482 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0688187 | Sterimol/B1: 3.29153 | Sterimol/B2: 4.3119 | Sterimol/B3: 4.81255 | |||
| Sterimol/B4: 9.27534 | Sterimol/L: 17.9458 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 743.415 | Positive charged surface: 472.736 | Negative charged surface: 266.945 | Volume: 467.5 | |||
| Hydrophobic surface: 519.519 | Hydrophilic surface: 223.896 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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