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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C19H28N2O5/c1-12(2)10-15(18(23)24)20-17(22)16(13(3)4)21-19(25)26-11-14-8-6-5-7-9-14/h5-9,12-13,15-16H,10-11H2,1-4H3,(H,20,22)(H,21,25)(H,23,24)/p-1/t15-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=39.1199 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.434 g/mol | logS: -4.32686 | SlogP: 1.4846 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124476 | Sterimol/B1: 2.1459 | Sterimol/B2: 4.25022 | Sterimol/B3: 5.19581 | |||
| Sterimol/B4: 8.28955 | Sterimol/L: 17.0068 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.58 | Positive charged surface: 403.811 | Negative charged surface: 266.769 | Volume: 364 | |||
| Hydrophobic surface: 446.058 | Hydrophilic surface: 224.522 | |||||
| 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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