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| SMILES: | O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(cc1)CC |
| InChI: | InChI=1/C21H22N2O4/c1-2-14-7-9-16(10-8-14)27-13-20(24)23-19(21(25)26)11-15-12-22-18-6-4-3-5-17(15)18/h3-10,12,19,22H,2,11,13H2,1H3,(H,23,24)(H,25,26)/p-1/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=73.9733 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.409 g/mol | logS: -4.97253 | SlogP: 1.58644 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0519488 | Sterimol/B1: 2.9626 | Sterimol/B2: 4.26099 | Sterimol/B3: 4.63267 | |||
| Sterimol/B4: 7.34709 | Sterimol/L: 18.5118 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.197 | Positive charged surface: 380.191 | Negative charged surface: 266.1 | Volume: 356.875 | |||
| Hydrophobic surface: 466.624 | Hydrophilic surface: 182.573 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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