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| SMILES: | OC(=O)C1N(C2C(C1)CCCC2)C(=O)C(NC(CCC)C(O)=O)C |
| InChI: | InChI=1/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11+,12+,13+,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=159.048 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.42 g/mol | logS: -2.48346 | SlogP: 1.4621 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157505 | Sterimol/B1: 3.27956 | Sterimol/B2: 3.83567 | Sterimol/B3: 5.01 | |||
| Sterimol/B4: 6.05812 | Sterimol/L: 14.6913 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.103 | Positive charged surface: 388.405 | Negative charged surface: 166.698 | Volume: 324.25 | |||
| Hydrophobic surface: 343.185 | Hydrophilic surface: 211.918 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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Ions/Tautomers related molecules
