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| SMILES: | O1c2c(ccc(NC(=O)C(NC(=O)C(NC(=O)CCC(=O)[O-])CC(C)C)Cc3ccc(O) cc3)c2)C(=CC1=O)C |
| InChI: | InChI=1/C29H33N3O8/c1-16(2)12-22(31-25(34)10-11-26(35)36)29(39)32-23(14-18-4-7-20(33)8-5-18)28(38)30-19-6-9-21-17(3)13-27(37)40-24(21)15-19/h4-9,13,15-16,22-23,33H,10-12,14H2,1-3H3,(H,30,38)(H,31,34)(H,32,39)(H,35,36)/p-1/t22-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=89.6705 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 550.588 g/mol | logS: -6.6956 | SlogP: 1.44147 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1394 | Sterimol/B1: 3.77856 | Sterimol/B2: 6.59863 | Sterimol/B3: 6.9698 | |||
| Sterimol/B4: 7.6657 | Sterimol/L: 21.5913 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 861.767 | Positive charged surface: 500.211 | Negative charged surface: 361.556 | Volume: 517.125 | |||
| Hydrophobic surface: 526.324 | Hydrophilic surface: 335.443 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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