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| SMILES: | Fc1cc(ccc1)C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)CCCC(=O)[O-] |
| InChI: | InChI=1/C22H27FN4O6/c23-15-5-1-4-14(12-15)22(33)27-11-10-26(18(28)7-2-8-19(29)30)13-17(27)21(32)25-16-6-3-9-24-20(16)31/h1,4-5,12,16-17H,2-3,6-11,13H2,(H,24,31)(H,25,32)(H,29,30)/p-1/t16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.8497 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.47 g/mol | logS: -3.05484 | SlogP: -1.2063 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0827487 | Sterimol/B1: 3.05049 | Sterimol/B2: 3.07037 | Sterimol/B3: 5.0063 | |||
| Sterimol/B4: 12.5902 | Sterimol/L: 18.969 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.824 | Positive charged surface: 460.667 | Negative charged surface: 279.157 | Volume: 413.125 | |||
| Hydrophobic surface: 493.953 | Hydrophilic surface: 245.871 | |||||
| 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: 0 | ||||
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