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| SMILES: | O1c2c(cc(cc2)CC)/C(=N\CCCCCC(=O)[O-])/C=C1c1ccccc1 |
| InChI: | InChI=1/C23H25NO3/c1-2-17-12-13-21-19(15-17)20(24-14-8-4-7-11-23(25)26)16-22(27-21)18-9-5-3-6-10-18/h3,5-6,9-10,12-13,15-16H,2,4,7-8,11,14H2,1H3,(H,25,26)/p-1/b24-20+ |
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Potential Energy Epot(MMFF94)=66.145 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.449 g/mol | logS: -6.37592 | SlogP: 3.78187 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0655238 | Sterimol/B1: 2.40152 | Sterimol/B2: 3.08711 | Sterimol/B3: 4.89253 | |||
| Sterimol/B4: 11.952 | Sterimol/L: 17.546 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.815 | Positive charged surface: 433.84 | Negative charged surface: 257.975 | Volume: 370.125 | |||
| Hydrophobic surface: 560.486 | Hydrophilic surface: 131.329 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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