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| SMILES: | Fc1cc(NC(=O)NC2CC(O)(CC(O)C2O)C(=O)NC(C(C)C)C(OC)=O)ccc1 |
| InChI: | InChI=1/C20H28FN3O7/c1-10(2)15(17(27)31-3)24-18(28)20(30)8-13(16(26)14(25)9-20)23-19(29)22-12-6-4-5-11(21)7-12/h4-7,10,13-16,25-26,30H,8-9H2,1-3H3,(H,24,28)(H2,22,23,29)/t13-,14+,15+,16+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=107.634 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.456 g/mol | logS: -2.97942 | SlogP: -0.1237 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0487089 | Sterimol/B1: 2.53114 | Sterimol/B2: 3.03827 | Sterimol/B3: 5.13624 | |||
| Sterimol/B4: 8.61182 | Sterimol/L: 21.512 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.255 | Positive charged surface: 478.92 | Negative charged surface: 226.334 | Volume: 393.125 | |||
| Hydrophobic surface: 461.121 | Hydrophilic surface: 244.134 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.