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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(CCCC)C(=O)[O-] |
| InChI: | InChI=1/C18H25N3O6/c1-2-3-9-14(17(24)25)21-16(23)11-19-15(22)10-20-18(26)27-12-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,19,22)(H,20,26)(H,21,23)(H,24,25)/p-1/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=35.4486 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.405 g/mol | logS: -3.76868 | SlogP: -0.2797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0333837 | Sterimol/B1: 2.274 | Sterimol/B2: 3.88157 | Sterimol/B3: 4.12183 | |||
| Sterimol/B4: 8.80583 | Sterimol/L: 21.1236 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.72 | Positive charged surface: 452.329 | Negative charged surface: 266.391 | Volume: 358.125 | |||
| Hydrophobic surface: 449.283 | Hydrophilic surface: 269.437 | |||||
| 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: 0 | ||||
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