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| SMILES: | O(C(C)(C)C)C(=O)NC(C(=O)NCC(=O)NCC(=O)[O-])C |
| InChI: | InChI=1/C12H21N3O6/c1-7(15-11(20)21-12(2,3)4)10(19)14-5-8(16)13-6-9(17)18/h7H,5-6H2,1-4H3,(H,13,16)(H,14,19)(H,15,20)(H,17,18)/p-1/t7-/m0/s1 |
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Potential Energy Epot(MMFF94)=26.3552 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.307 g/mol | logS: -1.7502 | SlogP: -2.1181 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0392006 | Sterimol/B1: 2.13884 | Sterimol/B2: 2.56992 | Sterimol/B3: 4.46542 | |||
| Sterimol/B4: 6.02511 | Sterimol/L: 19.4823 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.93 | Positive charged surface: 366.838 | Negative charged surface: 206.092 | Volume: 280.5 | |||
| Hydrophobic surface: 281.288 | Hydrophilic surface: 291.642 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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