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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O- ] |
| InChI: | InChI=1/C24H27N3O5/c1-2-8-20(27-24(31)32-15-16-9-4-3-5-10-16)22(28)26-21(23(29)30)13-17-14-25-19-12-7-6-11-18(17)19/h3-7,9-12,14,20-21,25H,2,8,13,15H2,1H3,(H,26,28)(H,27,31)(H,29,30)/p-1/t20-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=47.7967 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.488 g/mol | logS: -5.20016 | SlogP: 2.30657 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.218216 | Sterimol/B1: 2.41255 | Sterimol/B2: 2.70382 | Sterimol/B3: 7.9623 | |||
| Sterimol/B4: 9.23926 | Sterimol/L: 16.5308 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.924 | Positive charged surface: 426.214 | Negative charged surface: 280.323 | Volume: 422.625 | |||
| Hydrophobic surface: 490.368 | Hydrophilic surface: 218.556 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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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