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| SMILES: | OC(C(O)C(=O)CNCCCCC(NC=O)C(=O)[O-])C(O)CO |
| InChI: | InChI=1/C13H24N2O8/c16-6-10(19)12(21)11(20)9(18)5-14-4-2-1-3-8(13(22)23)15-7-17/h7-8,10-12,14,16,19-21H,1-6H2,(H,15,17)(H,22,23)/p-1/t8-,10-,11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.9318 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.333 g/mol | logS: 0.19088 | SlogP: -4.7451 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0415204 | Sterimol/B1: 3.60305 | Sterimol/B2: 3.81393 | Sterimol/B3: 4.42542 | |||
| Sterimol/B4: 4.61724 | Sterimol/L: 19.0502 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.371 | Positive charged surface: 408.818 | Negative charged surface: 197.553 | Volume: 301.25 | |||
| Hydrophobic surface: 244.779 | Hydrophilic surface: 361.592 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 0 | ||||
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