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| SMILES: | OC(C(N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)[O-])C)C |
| InChI: | InChI=1/C17H30N4O6/c1-9(2)14(19-15(25)13(18)10(3)22)17(27)21-7-5-6-11(21)16(26)20(4)8-12(23)24/h9-11,13-14,22H,5-8,18H2,1-4H3,(H,19,25)(H,23,24)/p-1/t10-,11-,13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=94.553 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.441 g/mol | logS: -1.25172 | SlogP: -2.9654 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113276 | Sterimol/B1: 2.17373 | Sterimol/B2: 2.46431 | Sterimol/B3: 5.25388 | |||
| Sterimol/B4: 8.8659 | Sterimol/L: 15.9729 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.59 | Positive charged surface: 436.891 | Negative charged surface: 209.699 | Volume: 365.625 | |||
| Hydrophobic surface: 363.832 | Hydrophilic surface: 282.758 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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