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| SMILES: | Fc1cc(ccc1)C(=O)NCCc1nc2cc(ccc2n1CC1OCCC1)C(=O)[O-] |
| InChI: | InChI=1/C22H22FN3O4/c23-16-4-1-3-14(11-16)21(27)24-9-8-20-25-18-12-15(22(28)29)6-7-19(18)26(20)13-17-5-2-10-30-17/h1,3-4,6-7,11-12,17H,2,5,8-10,13H2,(H,24,27)(H,28,29)/p-1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.058 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.425 g/mol | logS: -4.72576 | SlogP: 1.95677 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.046294 | Sterimol/B1: 2.73794 | Sterimol/B2: 4.20973 | Sterimol/B3: 5.59161 | |||
| Sterimol/B4: 5.95499 | Sterimol/L: 19.537 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.373 | Positive charged surface: 398.974 | Negative charged surface: 254.399 | Volume: 375.5 | |||
| Hydrophobic surface: 513.71 | Hydrophilic surface: 139.663 | |||||
| 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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