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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C22H26N2O5/c1-15(2)19(21(26)27)24-20(25)18(13-16-9-5-3-6-10-16)23-22(28)29-14-17-11-7-4-8-12-17/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)/p-1/t18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=58.5584 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.451 g/mol | logS: -4.59681 | SlogP: 1.68117 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0675437 | Sterimol/B1: 2.73 | Sterimol/B2: 2.86616 | Sterimol/B3: 4.22324 | |||
| Sterimol/B4: 10.74 | Sterimol/L: 17.3777 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.575 | Positive charged surface: 409.097 | Negative charged surface: 296.479 | Volume: 389.625 | |||
| Hydrophobic surface: 530.429 | Hydrophilic surface: 175.146 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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