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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(nc1)CC(=O)[O-] |
| InChI: | InChI=1/C10H13N2O6/c13-3-6-8(16)9(17)10(18-6)12-2-5(11-4-12)1-7(14)15/h2,4,6,8-10,13,16H,1,3H2,(H,14,15)/q-1/p-1/t6-,8-,9-,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=55.1543 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 256.214 g/mol | logS: 0.03654 | SlogP: -2.67933 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0779212 | Sterimol/B1: 3.19037 | Sterimol/B2: 3.19085 | Sterimol/B3: 4.09199 | |||
| Sterimol/B4: 4.88075 | Sterimol/L: 12.9763 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 430.832 | Positive charged surface: 236.727 | Negative charged surface: 194.105 | Volume: 212 | |||
| Hydrophobic surface: 191.66 | Hydrophilic surface: 239.172 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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