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| SMILES: | Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCC3NC(=O)CCC(=O)[O-])C2=O)cc1 |
| InChI: | InChI=1/C22H20ClN3O5/c23-14-4-1-12(2-5-14)13-3-6-16-15(11-13)22(31)26-10-9-17(20(26)21(30)25-16)24-18(27)7-8-19(28)29/h1-6,11,17,20H,7-10H2,(H,24,27)(H,25,30)(H,28,29)/p-1/t17-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.251 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.863 g/mol | logS: -5.47993 | SlogP: 1.1885 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0869584 | Sterimol/B1: 3.16994 | Sterimol/B2: 3.97624 | Sterimol/B3: 5.12527 | |||
| Sterimol/B4: 7.08421 | Sterimol/L: 20.8651 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.441 | Positive charged surface: 360.692 | Negative charged surface: 336.802 | Volume: 384.5 | |||
| Hydrophobic surface: 467.1 | Hydrophilic surface: 235.341 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| 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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