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| SMILES: | OC(=O)C1C2CC(CC2)C1C(=O)NC1CCCCC1C |
| InChI: | InChI=1/C16H25NO3/c1-9-4-2-3-5-12(9)17-15(18)13-10-6-7-11(8-10)14(13)16(19)20/h9-14H,2-8H2,1H3,(H,17,18)(H,19,20)/t9-,10+,11-,12+,13+,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=87.8258 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 279.38 g/mol | logS: -2.94082 | SlogP: 2.4282 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.160702 | Sterimol/B1: 2.22496 | Sterimol/B2: 3.34201 | Sterimol/B3: 4.26096 | |||
| Sterimol/B4: 6.65114 | Sterimol/L: 12.5676 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 481.665 | Positive charged surface: 365.149 | Negative charged surface: 116.516 | Volume: 277 | |||
| Hydrophobic surface: 392.733 | Hydrophilic surface: 88.932 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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Ions/Tautomers related molecules
