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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C21H21N3O5/c25-19(12-23-21(28)29-13-14-6-2-1-3-7-14)24-18(20(26)27)10-15-11-22-17-9-5-4-8-16(15)17/h1-9,11,18,22H,10,12-13H2,(H,23,28)(H,24,25)(H,26,27)/p-1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.4004 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: 0.0778022 | Sterimol/B1: 3.49713 | Sterimol/B2: 4.60612 | Sterimol/B3: 4.71972 | |||
| Sterimol/B4: 7.71933 | Sterimol/L: 16.8295 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.265 | Positive charged surface: 391.326 | Negative charged surface: 293.235 | Volume: 367.875 | |||
| Hydrophobic surface: 468.674 | Hydrophilic surface: 218.591 | |||||
| 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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