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| SMILES: | O=C(NC1CCCC(C)C1C)c1ccccc1C(=O)[O-] |
| InChI: | InChI=1/C16H21NO3/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(19)20/h3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H,17,18)(H,19,20)/p-1/t10-,11-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=28.7647 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 274.34 g/mol | logS: -3.94899 | SlogP: 1.6046 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104975 | Sterimol/B1: 2.14743 | Sterimol/B2: 4.30615 | Sterimol/B3: 4.46837 | |||
| Sterimol/B4: 4.90361 | Sterimol/L: 14.6187 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 495.275 | Positive charged surface: 296.024 | Negative charged surface: 199.251 | Volume: 274.25 | |||
| Hydrophobic surface: 372.807 | Hydrophilic surface: 122.468 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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