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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)[O-])C |
| InChI: | InChI=1/C18H23N3O6/c1-12(20-18(26)27-11-13-6-3-2-4-7-13)17(25)21-9-5-8-14(21)16(24)19-10-15(22)23/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,19,24)(H,20,26)(H,22,23)/p-1/t12-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.9657 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.389 g/mol | logS: -2.98286 | SlogP: -0.5752 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0719564 | Sterimol/B1: 1.98406 | Sterimol/B2: 3.26355 | Sterimol/B3: 6.14291 | |||
| Sterimol/B4: 8.44839 | Sterimol/L: 17.6288 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.91 | Positive charged surface: 406.95 | Negative charged surface: 259.96 | Volume: 348.875 | |||
| Hydrophobic surface: 440.83 | Hydrophilic surface: 226.08 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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