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| SMILES: | O1c2cc(ccc2OC1)CC(NC(=O)c1ccccc1)C(=O)N1CCCC1C(=O)[O-] |
| InChI: | InChI=1/C22H22N2O6/c25-20(15-5-2-1-3-6-15)23-16(21(26)24-10-4-7-17(24)22(27)28)11-14-8-9-18-19(12-14)30-13-29-18/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13H2,(H,23,25)(H,27,28)/p-1/t16-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=98.1924 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.418 g/mol | logS: -4.19073 | SlogP: 0.49727 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130266 | Sterimol/B1: 2.18312 | Sterimol/B2: 4.04411 | Sterimol/B3: 4.42937 | |||
| Sterimol/B4: 9.65107 | Sterimol/L: 15.153 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.122 | Positive charged surface: 381.897 | Negative charged surface: 269.226 | Volume: 377.75 | |||
| Hydrophobic surface: 473.364 | Hydrophilic surface: 177.758 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 1 | ||||
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