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| SMILES: | O1C(CO)C(CC1N1C=C(C)C(=O)NC1=O)CCC(=O)[O-] |
| InChI: | InChI=1/C13H18N2O6/c1-7-5-15(13(20)14-12(7)19)10-4-8(2-3-11(17)18)9(6-16)21-10/h5,8-10,16H,2-4,6H2,1H3,(H,17,18)(H,14,19,20)/p-1/t8-,9+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=3.37533 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.287 g/mol | logS: -0.91176 | SlogP: -1.3044 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121792 | Sterimol/B1: 2.53345 | Sterimol/B2: 4.0326 | Sterimol/B3: 5.03045 | |||
| Sterimol/B4: 6.63066 | Sterimol/L: 15.0275 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 507.969 | Positive charged surface: 308.735 | Negative charged surface: 199.234 | Volume: 260.375 | |||
| Hydrophobic surface: 257.857 | Hydrophilic surface: 250.112 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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