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| SMILES: | O1c2c(cc(cc2)C)/C(=N/CCCCCC(O)=O)/C=C1c1ccccc1 |
| InChI: | InChI=1/C22H23NO3/c1-16-11-12-20-18(14-16)19(23-13-7-3-6-10-22(24)25)15-21(26-20)17-8-4-2-5-9-17/h2,4-5,8-9,11-12,14-15H,3,6-7,10,13H2,1H3,(H,24,25)/b23-19- |
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Potential Energy Epot(MMFF94)=106.758 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.43 g/mol | logS: -5.60025 | SlogP: 4.86262 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0486996 | Sterimol/B1: 2.18741 | Sterimol/B2: 3.08646 | Sterimol/B3: 3.60059 | |||
| Sterimol/B4: 9.91969 | Sterimol/L: 19.326 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.846 | Positive charged surface: 402.807 | Negative charged surface: 249.039 | Volume: 351 | |||
| Hydrophobic surface: 534.545 | Hydrophilic surface: 117.301 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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