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| SMILES: | Fc1ccc(cc1)C1CC(=O)C2=C(Nc3c(N(C(=O)CCC(=O)[O-])C2c2ccc(OCCC CC)cc2)cccc3)C1 |
| InChI: | InChI=1/C34H35FN2O5/c1-2-3-6-19-42-26-15-11-23(12-16-26)34-33-28(20-24(21-30(33)38)22-9-13-25(35)14-10-22)36-27-7-4-5-8-29(27)37(34)31(39)17-18-32(40)41/h4-5,7-16,24,34,36H,2-3,6,17-21H2,1H3,(H,40,41)/p-1/t24-,34-/m0/s1 |
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Potential Energy Epot(MMFF94)=113.522 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 569.653 g/mol | logS: -7.64801 | SlogP: 5.9209 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0918286 | Sterimol/B1: 5.12421 | Sterimol/B2: 5.36228 | Sterimol/B3: 5.86365 | |||
| Sterimol/B4: 10.0724 | Sterimol/L: 22.5573 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 914.045 | Positive charged surface: 555.143 | Negative charged surface: 358.901 | Volume: 551.125 | |||
| Hydrophobic surface: 725.666 | Hydrophilic surface: 188.379 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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