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| SMILES: | Clc1cc(NC(=O)CC(NCCCN)C(O)=O)ccc1C |
| InChI: | InChI=1/C14H20ClN3O3/c1-9-3-4-10(7-11(9)15)18-13(19)8-12(14(20)21)17-6-2-5-16/h3-4,7,12,17H,2,5-6,8,16H2,1H3,(H,18,19)(H,20,21)/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.2508 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.785 g/mol | logS: -2.01956 | SlogP: 1.36862 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0663975 | Sterimol/B1: 3.04573 | Sterimol/B2: 3.7571 | Sterimol/B3: 4.60966 | |||
| Sterimol/B4: 7.7759 | Sterimol/L: 15.102 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.423 | Positive charged surface: 373.907 | Negative charged surface: 208.516 | Volume: 290.75 | |||
| Hydrophobic surface: 386.893 | Hydrophilic surface: 195.53 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules
