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| SMILES: | O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C18H25N3O6/c1-12(2)8-14(17(25)20-9-15(22)19-10-16(23)24)21-18(26)27-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,19,22)(H,20,25)(H,21,26)(H,23,24)/p-1/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.6378 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.405 g/mol | logS: -3.76868 | SlogP: -0.4238 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0609623 | Sterimol/B1: 2.05177 | Sterimol/B2: 3.81047 | Sterimol/B3: 4.26614 | |||
| Sterimol/B4: 8.94764 | Sterimol/L: 21.3842 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.288 | Positive charged surface: 421.853 | Negative charged surface: 273.435 | Volume: 359.75 | |||
| Hydrophobic surface: 426.054 | Hydrophilic surface: 269.234 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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