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| SMILES: | O=C(Nc1ccc(cc1)C(=O)NC1CCCCC1)C1CC=CCC1C(=O)[O-] |
| InChI: | InChI=1/C21H26N2O4/c24-19(22-15-6-2-1-3-7-15)14-10-12-16(13-11-14)23-20(25)17-8-4-5-9-18(17)21(26)27/h4-5,10-13,15,17-18H,1-3,6-9H2,(H,22,24)(H,23,25)(H,26,27)/p-1/t17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=15.4903 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.441 g/mol | logS: -3.39199 | SlogP: 2.0199 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.032911 | Sterimol/B1: 2.46287 | Sterimol/B2: 3.41802 | Sterimol/B3: 3.99748 | |||
| Sterimol/B4: 6.78385 | Sterimol/L: 19.436 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.544 | Positive charged surface: 416.324 | Negative charged surface: 221.22 | Volume: 359.125 | |||
| Hydrophobic surface: 483.585 | Hydrophilic surface: 153.959 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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