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| SMILES: | O(CC=C)c1ccccc1C1Nc2c(cc(cc2)C(=O)[O-])C2C1CC=C2 |
| InChI: | InChI=1/C22H21NO3/c1-2-12-26-20-9-4-3-6-17(20)21-16-8-5-7-15(16)18-13-14(22(24)25)10-11-19(18)23-21/h2-7,9-11,13,15-16,21,23H,1,8,12H2,(H,24,25)/p-1/t15-,16-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=85.9043 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.406 g/mol | logS: -4.39704 | SlogP: 3.5369 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148799 | Sterimol/B1: 2.67577 | Sterimol/B2: 3.36447 | Sterimol/B3: 5.46495 | |||
| Sterimol/B4: 7.22377 | Sterimol/L: 16.9154 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 594.867 | Positive charged surface: 321.286 | Negative charged surface: 273.58 | Volume: 343.375 | |||
| Hydrophobic surface: 392.068 | Hydrophilic surface: 202.799 | |||||
| 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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