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| SMILES: | Fc1ccccc1CC(=O)NCc1nc2cc(ccc2n1CC1OCCC1)C(=O)[O-] |
| InChI: | InChI=1/C22H22FN3O4/c23-17-6-2-1-4-14(17)11-21(27)24-12-20-25-18-10-15(22(28)29)7-8-19(18)26(20)13-16-5-3-9-30-16/h1-2,4,6-8,10,16H,3,5,9,11-13H2,(H,24,27)(H,28,29)/p-1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.851 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.425 g/mol | logS: -4.72576 | SlogP: 2.10957 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.056401 | Sterimol/B1: 2.6366 | Sterimol/B2: 4.76082 | Sterimol/B3: 4.76274 | |||
| Sterimol/B4: 5.80599 | Sterimol/L: 19.496 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.327 | Positive charged surface: 367.483 | Negative charged surface: 279.843 | Volume: 373.625 | |||
| Hydrophobic surface: 485.752 | Hydrophilic surface: 161.575 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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