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| SMILES: | OC(=O)C1C2CC(C=C2)C1C(=O)NCCCCCC |
| InChI: | InChI=1/C15H23NO3/c1-2-3-4-5-8-16-14(17)12-10-6-7-11(9-10)13(12)15(18)19/h6-7,10-13H,2-5,8-9H2,1H3,(H,16,17)(H,18,19)/t10-,11+,12-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=55.7315 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 265.353 g/mol | logS: -2.17823 | SlogP: 2.2058 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0589013 | Sterimol/B1: 3.36047 | Sterimol/B2: 3.68571 | Sterimol/B3: 4.07018 | |||
| Sterimol/B4: 4.07786 | Sterimol/L: 17.0685 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 514.309 | Positive charged surface: 394.531 | Negative charged surface: 119.778 | Volume: 269.125 | |||
| Hydrophobic surface: 381.538 | Hydrophilic surface: 132.771 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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
