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| SMILES: | Clc1cc(Cl)ccc1OCC(=O)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C13H13Cl2NO6/c14-7-1-3-10(8(15)5-7)22-6-11(17)16-9(13(20)21)2-4-12(18)19/h1,3,5,9H,2,4,6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t9-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.0381 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.138 g/mol | logS: -3.67268 | SlogP: -0.863 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0745738 | Sterimol/B1: 2.69217 | Sterimol/B2: 4.21558 | Sterimol/B3: 5.41031 | |||
| Sterimol/B4: 6.15292 | Sterimol/L: 16.2038 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 556.544 | Positive charged surface: 215.323 | Negative charged surface: 341.221 | Volume: 277.625 | |||
| Hydrophobic surface: 336.076 | Hydrophilic surface: 220.468 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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