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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C1N(CCC1)C(OCc1ccccc1)=O)C(=O)[O-] |
| InChI: | InChI=1/C22H24N2O6/c25-17-10-8-15(9-11-17)13-18(21(27)28)23-20(26)19-7-4-12-24(19)22(29)30-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19,25H,4,7,12-14H2,(H,23,26)(H,27,28)/p-1/t18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=64.3486 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.434 g/mol | logS: -3.9505 | SlogP: 1.23697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.197591 | Sterimol/B1: 4.20123 | Sterimol/B2: 4.6659 | Sterimol/B3: 6.3852 | |||
| Sterimol/B4: 7.46178 | Sterimol/L: 16.1706 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.853 | Positive charged surface: 406.546 | Negative charged surface: 270.307 | Volume: 385.5 | |||
| Hydrophobic surface: 493.636 | Hydrophilic surface: 183.217 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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