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| SMILES: | OC(C(N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)[O-])C |
| InChI: | InChI=1/C14H25N3O5/c1-7(2)11(16-12(19)10(15)8(3)18)13(20)17-6-4-5-9(17)14(21)22/h7-11,18H,4-6,15H2,1-3H3,(H,16,19)(H,21,22)/p-1/t8-,9+,10-,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=76.3733 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.362 g/mol | logS: -1.18514 | SlogP: -2.4238 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137267 | Sterimol/B1: 2.42413 | Sterimol/B2: 2.78169 | Sterimol/B3: 6.51369 | |||
| Sterimol/B4: 6.67071 | Sterimol/L: 15.101 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 540.937 | Positive charged surface: 349.056 | Negative charged surface: 191.88 | Volume: 300.375 | |||
| Hydrophobic surface: 290.725 | Hydrophilic surface: 250.212 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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