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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccc(NC(OC(C)(C)C)=O)cc1 )C(=O)[O-] |
| InChI: | InChI=1/C29H30N2O6/c1-29(2,3)37-28(35)30-19-14-12-18(13-15-19)16-25(26(32)33)31-27(34)36-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,30,35)(H,31,34)(H,32,33)/p-1/t25-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.367 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 501.559 g/mol | logS: -7.43884 | SlogP: 4.23327 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0424089 | Sterimol/B1: 3.03035 | Sterimol/B2: 4.20277 | Sterimol/B3: 4.5729 | |||
| Sterimol/B4: 11.3884 | Sterimol/L: 20.5072 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 840.387 | Positive charged surface: 487.272 | Negative charged surface: 343.118 | Volume: 484.75 | |||
| Hydrophobic surface: 633.907 | Hydrophilic surface: 206.48 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 1 | ||||
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