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| SMILES: | Fc1ccc(cc1)CNC(=O)C1CCC(=O)N(C1c1ccc(OC)cc1)c1cc2OCOc2cc1 |
| InChI: | InChI=1/C27H25FN2O5/c1-33-21-9-4-18(5-10-21)26-22(27(32)29-15-17-2-6-19(28)7-3-17)11-13-25(31)30(26)20-8-12-23-24(14-20)35-16-34-23/h2-10,12,14,22,26H,11,13,15-16H2,1H3,(H,29,32)/t22-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=130.111 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.504 g/mol | logS: -5.47882 | SlogP: 4.7256 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0927319 | Sterimol/B1: 2.52166 | Sterimol/B2: 3.23083 | Sterimol/B3: 4.75339 | |||
| Sterimol/B4: 10.5617 | Sterimol/L: 19.9485 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 743.813 | Positive charged surface: 492.583 | Negative charged surface: 251.229 | Volume: 436.125 | |||
| Hydrophobic surface: 617.745 | Hydrophilic surface: 126.068 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.