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| SMILES: | Fc1cc(ccc1)C1Nc2c(cc(cc2)C(=O)NCCC(O)=O)C2C1CC=C2 |
| InChI: | InChI=1/C22H21FN2O3/c23-15-4-1-3-13(11-15)21-17-6-2-5-16(17)18-12-14(7-8-19(18)25-21)22(28)24-10-9-20(26)27/h1-5,7-8,11-12,16-17,21,25H,6,9-10H2,(H,24,28)(H,26,27)/t16-,17+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.6758 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.419 g/mol | logS: -3.93945 | SlogP: 3.9522 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0308549 | Sterimol/B1: 2.62931 | Sterimol/B2: 3.61561 | Sterimol/B3: 3.93328 | |||
| Sterimol/B4: 6.92911 | Sterimol/L: 20.3841 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.519 | Positive charged surface: 376.819 | Negative charged surface: 260.699 | Volume: 353.625 | |||
| Hydrophobic surface: 451.148 | Hydrophilic surface: 186.371 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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