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| SMILES: | O=C1N(C(=O)C2C1C1CC(CCC1c1c2[nH]c2c1cccc2)C(C)(C)C)c1ccc(cc1 )C(=O)[O-] |
| InChI: | InChI=1/C29H30N2O4/c1-29(2,3)16-10-13-18-20(14-16)23-24(25-22(18)19-6-4-5-7-21(19)30-25)27(33)31(26(23)32)17-11-8-15(9-12-17)28(34)35/h4-9,11-12,16,18,20,23-24,30H,10,13-14H2,1-3H3,(H,34,35)/p-1/t16-,18+,20+,23+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=124.418 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 469.561 g/mol | logS: -8.55557 | SlogP: 4.3642 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0595369 | Sterimol/B1: 2.32745 | Sterimol/B2: 3.82184 | Sterimol/B3: 3.95018 | |||
| Sterimol/B4: 12.2741 | Sterimol/L: 17.7605 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.201 | Positive charged surface: 406.011 | Negative charged surface: 301.464 | Volume: 451.25 | |||
| Hydrophobic surface: 515.447 | Hydrophilic surface: 197.754 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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