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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C22H26N2O5/c1-2-9-18(24-22(28)29-15-17-12-7-4-8-13-17)20(25)23-19(21(26)27)14-16-10-5-3-6-11-16/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)=49.9912 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: 0.0775838 | Sterimol/B1: 2.20705 | Sterimol/B2: 3.30699 | Sterimol/B3: 3.94629 | |||
| Sterimol/B4: 11.9512 | Sterimol/L: 17.5856 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.437 | Positive charged surface: 423.063 | Negative charged surface: 291.374 | Volume: 388.125 | |||
| Hydrophobic surface: 543.901 | Hydrophilic surface: 170.536 | |||||
| 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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