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| SMILES: | OC(CC(=O)NC(C(CC)C)C(=O)N1CCCC1C(=O)[O-])C(=O)NCCC |
| InChI: | InChI=1/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/p-1/t11-,12+,13-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.7142 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.453 g/mol | logS: -2.26526 | SlogP: -1.4646 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122913 | Sterimol/B1: 2.50465 | Sterimol/B2: 3.45344 | Sterimol/B3: 5.58089 | |||
| Sterimol/B4: 9.14936 | Sterimol/L: 15.9518 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.539 | Positive charged surface: 450.105 | Negative charged surface: 220.434 | Volume: 368.75 | |||
| Hydrophobic surface: 421.33 | Hydrophilic surface: 249.209 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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