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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)[O-])C1CC(CCC1)C(C)C |
| InChI: | InChI=1/C19H27NO3/c1-13(2)15-9-6-10-16(12-15)18(21)20-17(19(22)23)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-17H,6,9-12H2,1-2H3,(H,20,21)(H,22,23)/p-1/t15-,16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=53.5631 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 316.421 g/mol | logS: -5.24895 | SlogP: 1.92617 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.13141 | Sterimol/B1: 2.48171 | Sterimol/B2: 4.69043 | Sterimol/B3: 5.06011 | |||
| Sterimol/B4: 6.51897 | Sterimol/L: 13.3535 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.917 | Positive charged surface: 371.995 | Negative charged surface: 195.923 | Volume: 329.75 | |||
| Hydrophobic surface: 439.229 | Hydrophilic surface: 128.688 | |||||
| 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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