 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(C(=O)[O-])=C(C=C1)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-] |
| InChI: | InChI=1/C13H14N2O7/c16-8-2-1-5(11(15-8)13(21)22)7-4-14-10(12(19)20)6(7)3-9(17)18/h1-2,6-7,10,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7+,10-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=56.9634 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.246 g/mol | logS: -1.37372 | SlogP: -6.2557 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.31818 | Sterimol/B1: 2.85213 | Sterimol/B2: 4.38792 | Sterimol/B3: 5.12701 | |||
| Sterimol/B4: 5.97116 | Sterimol/L: 12.6093 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 464.803 | Positive charged surface: 217.109 | Negative charged surface: 247.694 | Volume: 253.5 | |||
| Hydrophobic surface: 118.813 | Hydrophilic surface: 345.99 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 6 | Basic groups: 1 | |||
| 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: 0 | ||||
|
