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| SMILES: | O=C([O-])c1ccccc1NC(=O)CCCC1CC1\C=C\c1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C26H25NO3/c28-25(27-24-10-4-3-9-23(24)26(29)30)11-5-8-21-17-22(21)15-13-18-12-14-19-6-1-2-7-20(19)16-18/h1-4,6-7,9-10,12-16,21-22H,5,8,11,17H2,(H,27,28)(H,29,30)/p-1/b15-13+/t21-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.1701 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.482 g/mol | logS: -8.318 | SlogP: 4.6616 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0347386 | Sterimol/B1: 2.8108 | Sterimol/B2: 3.91224 | Sterimol/B3: 5.29262 | |||
| Sterimol/B4: 6.05997 | Sterimol/L: 24.1307 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.153 | Positive charged surface: 418.107 | Negative charged surface: 307.2 | Volume: 403.625 | |||
| Hydrophobic surface: 606.613 | Hydrophilic surface: 128.54 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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