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| SMILES: | OC(C(N)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O-])C)C)C |
| InChI: | InChI=1/C16H30N4O6/c1-7(2)6-11(14(23)19-9(4)16(25)26)20-13(22)8(3)18-15(24)12(17)10(5)21/h7-12,21H,6,17H2,1-5H3,(H,18,24)(H,19,23)(H,20,22)(H,25,26)/p-1/t8-,9+,10-,11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.561 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.43 g/mol | logS: -2.39441 | SlogP: -3.0153 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0824075 | Sterimol/B1: 1.97374 | Sterimol/B2: 3.65263 | Sterimol/B3: 4.67225 | |||
| Sterimol/B4: 8.51663 | Sterimol/L: 18.1604 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.747 | Positive charged surface: 428.001 | Negative charged surface: 230.746 | Volume: 357.125 | |||
| Hydrophobic surface: 322.771 | Hydrophilic surface: 335.976 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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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