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| SMILES: | O=C(N)CC(NC(=O)\C=C\C=C\CC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C13H20N2O4/c1-9(2)6-4-3-5-7-12(17)15-10(13(18)19)8-11(14)16/h3-5,7,9-10H,6,8H2,1-2H3,(H2,14,16)(H,15,17)(H,18,19)/p-1/b4-3+,7-5+/t10-/m0/s1 |
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Potential Energy Epot(MMFF94)=14.2637 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 267.305 g/mol | logS: -3.68489 | SlogP: -0.745 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0450207 | Sterimol/B1: 3.31855 | Sterimol/B2: 3.49989 | Sterimol/B3: 4.28752 | |||
| Sterimol/B4: 4.74827 | Sterimol/L: 17.0237 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 540.326 | Positive charged surface: 324.637 | Negative charged surface: 215.689 | Volume: 264.75 | |||
| Hydrophobic surface: 283.217 | Hydrophilic surface: 257.109 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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