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| SMILES: | O=C(Nc1ccccc1)C1CCCC(C(=O)[O-])(C)C1C |
| InChI: | InChI=1/C16H21NO3/c1-11-13(9-6-10-16(11,2)15(19)20)14(18)17-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,17,18)(H,19,20)/p-1/t11-,13+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=52.686 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 274.34 g/mol | logS: -3.34258 | SlogP: 1.8175 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101495 | Sterimol/B1: 2.20943 | Sterimol/B2: 2.88653 | Sterimol/B3: 4.24661 | |||
| Sterimol/B4: 6.37305 | Sterimol/L: 15.7103 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 500.261 | Positive charged surface: 293.875 | Negative charged surface: 206.386 | Volume: 274.5 | |||
| Hydrophobic surface: 377.486 | Hydrophilic surface: 122.775 | |||||
| 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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