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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCCC)C(=O)NC(CC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C20H30N2O5/c1-4-5-11-16(18(23)21-17(19(24)25)12-14(2)3)22-20(26)27-13-15-9-7-6-8-10-15/h6-10,14,16-17H,4-5,11-13H2,1-3H3,(H,21,23)(H,22,26)(H,24,25)/p-1/t16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=34.9111 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.461 g/mol | logS: -5.15553 | SlogP: 2.0188 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128443 | Sterimol/B1: 2.26639 | Sterimol/B2: 4.13812 | Sterimol/B3: 5.72278 | |||
| Sterimol/B4: 10.3135 | Sterimol/L: 17.0453 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.332 | Positive charged surface: 456.014 | Negative charged surface: 259.318 | Volume: 380.125 | |||
| Hydrophobic surface: 496.849 | Hydrophilic surface: 218.483 | |||||
| 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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