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| SMILES: | O1C(C(=O)[O-])C(O)CC1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C10H12N2O6/c1-4-3-12(10(17)11-8(4)14)6-2-5(13)7(18-6)9(15)16/h3,5-7,13H,2H2,1H3,(H,15,16)(H,11,14,17)/p-1/t5-,6+,7+/m0/s1 |
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Potential Energy Epot(MMFF94)=-2.42897 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 255.206 g/mol | logS: -0.75174 | SlogP: -2.3322 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10609 | Sterimol/B1: 2.34452 | Sterimol/B2: 3.55038 | Sterimol/B3: 4.06111 | |||
| Sterimol/B4: 6.66783 | Sterimol/L: 12.6945 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 420.8 | Positive charged surface: 224.356 | Negative charged surface: 196.443 | Volume: 205.75 | |||
| Hydrophobic surface: 177.477 | Hydrophilic surface: 243.323 | |||||
| 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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