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| SMILES: | ClCC(=O)C(NC(C(=O)NC(=O)C([NH3+])C)C)Cc1ccccc1 |
| InChI: | InChI=1/C16H22ClN3O3/c1-10(18)15(22)20-16(23)11(2)19-13(14(21)9-17)8-12-6-4-3-5-7-12/h3-7,10-11,13,19H,8-9,18H2,1-2H3,(H,20,22,23)/p+1/t10-,11-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=75.3193 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.831 g/mol | logS: -3.16475 | SlogP: -0.34313 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0864674 | Sterimol/B1: 3.73685 | Sterimol/B2: 4.12117 | Sterimol/B3: 4.9339 | |||
| Sterimol/B4: 6.94197 | Sterimol/L: 14.6512 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.908 | Positive charged surface: 359.344 | Negative charged surface: 249.565 | Volume: 328.5 | |||
| Hydrophobic surface: 351.819 | Hydrophilic surface: 257.089 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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: 1 | ||||
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