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| SMILES: | Clc1ccc(cc1)C(CC(=O)NC(C(O)=O)CO)CNC(=O)C1NCCC1 |
| InChI: | InChI=1/C18H24ClN3O5/c19-13-5-3-11(4-6-13)12(8-16(24)22-15(10-23)18(26)27)9-21-17(25)14-2-1-7-20-14/h3-6,12,14-15,20,23H,1-2,7-10H2,(H,21,25)(H,22,24)(H,26,27)/t12-,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.0406 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.859 g/mol | logS: -2.36844 | SlogP: 0.2436 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0548771 | Sterimol/B1: 2.44001 | Sterimol/B2: 4.88984 | Sterimol/B3: 5.80318 | |||
| Sterimol/B4: 5.83065 | Sterimol/L: 18.812 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.083 | Positive charged surface: 439.929 | Negative charged surface: 227.154 | Volume: 361.75 | |||
| Hydrophobic surface: 437.196 | Hydrophilic surface: 229.887 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.