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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C21H21N3O5/c25-19(26)12-23-20(27)18(10-15-11-22-17-9-5-4-8-16(15)17)24-21(28)29-13-14-6-2-1-3-7-14/h1-9,11,18,22H,10,12-13H2,(H,23,27)(H,24,28)(H,25,26)/p-1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=43.7634 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.407 g/mol | logS: -4.15596 | SlogP: 1.13787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102072 | Sterimol/B1: 3.42733 | Sterimol/B2: 3.53733 | Sterimol/B3: 4.73288 | |||
| Sterimol/B4: 8.11185 | Sterimol/L: 17.9951 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.409 | Positive charged surface: 372.411 | Negative charged surface: 265.195 | Volume: 367.5 | |||
| Hydrophobic surface: 418.683 | Hydrophilic surface: 221.726 | |||||
| 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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