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| SMILES: | Oc1ccc(cc1)CC([NH3+])C(=O)NC(C(=O)NCC(=O)NC(C(C)C)C(OC)=O)C |
| InChI: | InChI=1/C20H30N4O6/c1-11(2)17(20(29)30-4)24-16(26)10-22-18(27)12(3)23-19(28)15(21)9-13-5-7-14(25)8-6-13/h5-8,11-12,15,17,25H,9-10,21H2,1-4H3,(H,22,27)(H,23,28)(H,24,26)/p+1/t12-,15-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=71.8828 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.49 g/mol | logS: -2.70877 | SlogP: -1.52013 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0495515 | Sterimol/B1: 2.16802 | Sterimol/B2: 3.70885 | Sterimol/B3: 6.68892 | |||
| Sterimol/B4: 6.69641 | Sterimol/L: 23.304 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 764.204 | Positive charged surface: 531.711 | Negative charged surface: 232.493 | Volume: 409.25 | |||
| Hydrophobic surface: 469.474 | Hydrophilic surface: 294.73 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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