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| SMILES: | OC(C(N)C(=O)NC(CCC(=O)[O-])C(=O)[O-])C |
| InChI: | InChI=1/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/p-2/t4-,5+,7+/m1/s1 |
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Potential Energy Epot(MMFF94)=57.8046 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 246.219 g/mol | logS: -0.17541 | SlogP: -4.5407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0930537 | Sterimol/B1: 2.5633 | Sterimol/B2: 4.0441 | Sterimol/B3: 4.27905 | |||
| Sterimol/B4: 5.3566 | Sterimol/L: 13.6541 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 454.329 | Positive charged surface: 241.159 | Negative charged surface: 213.17 | Volume: 215.125 | |||
| Hydrophobic surface: 145.844 | Hydrophilic surface: 308.485 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| 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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