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| SMILES: | OC(C([NH3+])CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)[O-] |
| InChI: | InChI=1/C18H34N4O5/c1-11(2)10-13(17(25)22-9-5-7-14(22)18(26)27)21-16(24)15(23)12(20)6-3-4-8-19/h11-15,23H,3-10,19-20H2,1-2H3,(H,21,24)(H,26,27)/p+1/t12-,13+,14+,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=70.5503 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.501 g/mol | logS: -1.93449 | SlogP: -3.3582 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0784283 | Sterimol/B1: 2.55214 | Sterimol/B2: 3.20684 | Sterimol/B3: 5.22938 | |||
| Sterimol/B4: 9.76333 | Sterimol/L: 17.7585 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.448 | Positive charged surface: 532.12 | Negative charged surface: 175.327 | Volume: 386.125 | |||
| Hydrophobic surface: 385.092 | Hydrophilic surface: 322.356 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 2 | |||
| 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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