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| SMILES: | O(Cc1ccccc1)C(=O)CCC(NC(OCc1ccccc1)=O)C(=O)NCC(=O)NCC(=O)[O- ] |
| InChI: | InChI=1/C24H27N3O8/c28-20(25-14-21(29)30)13-26-23(32)19(27-24(33)35-16-18-9-5-2-6-10-18)11-12-22(31)34-15-17-7-3-1-4-8-17/h1-10,19H,11-16H2,(H,25,28)(H,26,32)(H,27,33)(H,29,30)/p-1/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.7923 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.485 g/mol | logS: -4.46902 | SlogP: 0.3201 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0561532 | Sterimol/B1: 2.097 | Sterimol/B2: 3.25397 | Sterimol/B3: 4.68808 | |||
| Sterimol/B4: 15.4175 | Sterimol/L: 20.9132 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 876.066 | Positive charged surface: 501.415 | Negative charged surface: 374.651 | Volume: 445 | |||
| Hydrophobic surface: 586.821 | Hydrophilic surface: 289.245 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
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