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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C13H16N2O6/c14-9(6-11(17)18)12(19)15-10(13(20)21)5-7-1-3-8(16)4-2-7/h1-4,9-10,16H,5-6,14H2,(H,15,19)(H,17,18)(H,20,21)/p-1/t9-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=5.12994 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.271 g/mol | logS: -1.292 | SlogP: -4.08013 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.154518 | Sterimol/B1: 2.4881 | Sterimol/B2: 4.78381 | Sterimol/B3: 5.0375 | |||
| Sterimol/B4: 6.85467 | Sterimol/L: 12.9144 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 487.321 | Positive charged surface: 272.216 | Negative charged surface: 215.104 | Volume: 257 | |||
| Hydrophobic surface: 205.118 | Hydrophilic surface: 282.203 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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