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| SMILES: | OC(C([O-])C(O)CO)C(=O)C(O)C(=O)NNc1ccccc1 |
| InChI: | InChI=1/C13H17N2O7/c16-6-8(17)9(18)10(19)11(20)12(21)13(22)15-14-7-4-2-1-3-5-7/h1-5,8-10,12,14,16-17,19,21H,6H2,(H,15,22)/q-1/t8-,9-,10-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=62.033 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.286 g/mol | logS: -0.67443 | SlogP: -2.4271 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119788 | Sterimol/B1: 3.04755 | Sterimol/B2: 3.36851 | Sterimol/B3: 4.09747 | |||
| Sterimol/B4: 8.0618 | Sterimol/L: 13.0096 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 508.909 | Positive charged surface: 280.372 | Negative charged surface: 228.537 | Volume: 268 | |||
| Hydrophobic surface: 269.295 | Hydrophilic surface: 239.614 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 1 | 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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