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| SMILES: | O=C([O-])C1N(CCC1)C(=O)C(NC(CCc1ccccc1)C(=O)[O-])CCCC[NH3+] |
| InChI: | InChI=1/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/p-1/t16-,17+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.864 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.487 g/mol | logS: -2.79244 | SlogP: -2.15103 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125029 | Sterimol/B1: 2.67672 | Sterimol/B2: 5.40636 | Sterimol/B3: 6.20988 | |||
| Sterimol/B4: 6.87578 | Sterimol/L: 17.2606 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.823 | Positive charged surface: 433.349 | Negative charged surface: 233.474 | Volume: 393.625 | |||
| Hydrophobic surface: 491.26 | Hydrophilic surface: 175.563 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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