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| SMILES: | o1c2c(CCCC2)c(C(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)[O-])c1C |
| InChI: | InChI=1/C21H22N2O4/c1-12-19(15-7-3-5-9-18(15)27-12)20(24)23-17(21(25)26)10-13-11-22-16-8-4-2-6-14(13)16/h2,4,6,8,11,17,22H,3,5,7,9-10H2,1H3,(H,23,24)(H,25,26)/p-1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.285 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.409 g/mol | logS: -4.90742 | SlogP: 2.03903 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.176723 | Sterimol/B1: 2.29433 | Sterimol/B2: 4.03301 | Sterimol/B3: 4.25524 | |||
| Sterimol/B4: 10.0896 | Sterimol/L: 13.8746 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 568.984 | Positive charged surface: 364.551 | Negative charged surface: 201.167 | Volume: 347.75 | |||
| Hydrophobic surface: 420.408 | Hydrophilic surface: 148.576 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | 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: 0 | Oprea's lead like rule: 1 | ||||
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