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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC)C(=O)[O-] |
| InChI: | InChI=1/C22H26N2O5/c1-2-9-18(21(26)27)23-20(25)19(14-16-10-5-3-6-11-16)24-22(28)29-15-17-12-7-4-8-13-17/h3-8,10-13,18-19H,2,9,14-15H2,1H3,(H,23,25)(H,24,28)(H,26,27)/p-1/t18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=52.8788 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.451 g/mol | logS: -4.91026 | SlogP: 1.82527 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.13564 | Sterimol/B1: 2.4373 | Sterimol/B2: 3.83624 | Sterimol/B3: 7.43212 | |||
| Sterimol/B4: 8.64797 | Sterimol/L: 16.9812 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.501 | Positive charged surface: 412.614 | Negative charged surface: 297.886 | Volume: 389.75 | |||
| Hydrophobic surface: 529.878 | Hydrophilic surface: 180.623 | |||||
| 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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