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| SMILES: | O1CCC(=C)C2(O)NC(=O)C1(NC2=O)C(O)C(O)(CO)C |
| InChI: | InChI=1/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10-,11+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=168.993 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.283 g/mol | logS: -0.39271 | SlogP: -3.302 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.167358 | Sterimol/B1: 2.71811 | Sterimol/B2: 3.50792 | Sterimol/B3: 4.60806 | |||
| Sterimol/B4: 5.53002 | Sterimol/L: 13.6721 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 453.452 | Positive charged surface: 286.597 | Negative charged surface: 166.855 | Volume: 250.5 | |||
| Hydrophobic surface: 167.291 | Hydrophilic surface: 286.161 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules
