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| SMILES: | O=C1NC=C(C=C1)C1CNC(C(O)=O)C1CC(O)=O |
| InChI: | InChI=1/C12H14N2O5/c15-9-2-1-6(4-13-9)8-5-14-11(12(18)19)7(8)3-10(16)17/h1-2,4,7-8,11,14H,3,5H2,(H,13,15)(H,16,17)(H,18,19)/t7-,8+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.7004 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 266.253 g/mol | logS: -0.32212 | SlogP: -0.6802 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.205444 | Sterimol/B1: 2.98864 | Sterimol/B2: 3.90366 | Sterimol/B3: 4.79709 | |||
| Sterimol/B4: 5.18805 | Sterimol/L: 12.6831 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 429.039 | Positive charged surface: 265.633 | Negative charged surface: 163.406 | Volume: 227 | |||
| Hydrophobic surface: 171.156 | Hydrophilic surface: 257.883 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules
