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| SMILES: | O=C(NC1CCCCC1C)C1C2CC(CC2)C1C(=O)[O-] |
| 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)/p-1/t9-,10+,11-,12+,13+,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=42.1004 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 278.372 g/mol | logS: -3.20127 | SlogP: 1.0935 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.142268 | Sterimol/B1: 2.61382 | Sterimol/B2: 3.65485 | Sterimol/B3: 3.895 | |||
| Sterimol/B4: 6.83909 | Sterimol/L: 12.7077 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 491.188 | Positive charged surface: 348.662 | Negative charged surface: 142.526 | Volume: 279.25 | |||
| Hydrophobic surface: 386.89 | Hydrophilic surface: 104.298 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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