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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC1CC(CCC1)C(=O)[O-] |
| InChI: | InChI=1/C22H23NO4/c24-21(25)14-6-5-7-15(12-14)23-22(26)27-13-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-4,8-11,14-15,20H,5-7,12-13H2,(H,23,26)(H,24,25)/p-1/t14-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=46.616 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.421 g/mol | logS: -5.06133 | SlogP: 2.8338 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0479461 | Sterimol/B1: 3.45904 | Sterimol/B2: 3.80359 | Sterimol/B3: 3.94311 | |||
| Sterimol/B4: 7.94183 | Sterimol/L: 16.9519 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.619 | Positive charged surface: 369.23 | Negative charged surface: 255.296 | Volume: 352.375 | |||
| Hydrophobic surface: 510 | Hydrophilic surface: 124.619 | |||||
| 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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