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| SMILES: | Clc1ccc(cc1)C(=O)NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C20H18ClN3O4/c21-14-7-5-12(6-8-14)19(26)23-11-18(25)24-17(20(27)28)9-13-10-22-16-4-2-1-3-15(13)16/h1-8,10,17,22H,9,11H2,(H,23,26)(H,24,25)(H,27,28)/p-1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=69.5704 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.826 g/mol | logS: -4.81343 | SlogP: 1.02847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108107 | Sterimol/B1: 2.52347 | Sterimol/B2: 3.50414 | Sterimol/B3: 5.56556 | |||
| Sterimol/B4: 9.02101 | Sterimol/L: 15.8699 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.398 | Positive charged surface: 325.227 | Negative charged surface: 324.629 | Volume: 357 | |||
| Hydrophobic surface: 455.484 | Hydrophilic surface: 196.914 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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