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| SMILES: | O(C)c1cc2c(cc1C(OCC(=O)NC1CCCC(C)C1C)=O)cccc2 |
| InChI: | InChI=1/C22H27NO4/c1-14-7-6-10-19(15(14)2)23-21(24)13-27-22(25)18-11-16-8-4-5-9-17(16)12-20(18)26-3/h4-5,8-9,11-12,14-15,19H,6-7,10,13H2,1-3H3,(H,23,24)/t14-,15-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=102.86 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.461 g/mol | logS: -6.05557 | SlogP: 3.9461 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0258474 | Sterimol/B1: 2.48064 | Sterimol/B2: 5.01184 | Sterimol/B3: 5.89079 | |||
| Sterimol/B4: 6.05042 | Sterimol/L: 19.4561 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.836 | Positive charged surface: 455 | Negative charged surface: 194.54 | Volume: 368.25 | |||
| Hydrophobic surface: 545.112 | Hydrophilic surface: 113.724 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.