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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)NC(C(CC)C)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C19H27N3O6/c1-4-12(2)16(17(24)21-13(3)18(25)26)22-15(23)10-20-19(27)28-11-14-8-6-5-7-9-14/h5-9,12-13,16H,4,10-11H2,1-3H3,(H,20,27)(H,21,24)(H,22,23)(H,25,26)/p-1/t12-,13-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=43.2045 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.432 g/mol | logS: -3.78244 | SlogP: -0.0353 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0577969 | Sterimol/B1: 2.1172 | Sterimol/B2: 3.70385 | Sterimol/B3: 4.73318 | |||
| Sterimol/B4: 8.69298 | Sterimol/L: 21.2863 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.932 | Positive charged surface: 434.466 | Negative charged surface: 277.467 | Volume: 376.25 | |||
| Hydrophobic surface: 443.568 | Hydrophilic surface: 268.364 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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