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| SMILES: | O1CCCC1C(NC(=O)C1C2CC(CC2)C1C(=O)[O-])C |
| InChI: | InChI=1/C15H23NO4/c1-8(11-3-2-6-20-11)16-14(17)12-9-4-5-10(7-9)13(12)15(18)19/h8-13H,2-7H2,1H3,(H,16,17)(H,18,19)/p-1/t8-,9+,10-,11-,12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=32.077 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.344 g/mol | logS: -2.55059 | SlogP: 0.0823 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.158855 | Sterimol/B1: 2.30206 | Sterimol/B2: 2.88902 | Sterimol/B3: 4.60152 | |||
| Sterimol/B4: 6.84971 | Sterimol/L: 12.2882 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 480.941 | Positive charged surface: 338.633 | Negative charged surface: 142.308 | Volume: 270.625 | |||
| Hydrophobic surface: 376.057 | Hydrophilic surface: 104.884 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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