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| SMILES: | O=C(NC(C(C)C)C(=O)[O-])c1ccc(cc1)C12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C22H29NO3/c1-13(2)19(21(25)26)23-20(24)17-3-5-18(6-4-17)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16,19H,7-12H2,1-2H3,(H,23,24)(H,25,26)/p-1/t14-,15+,16-,19-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=82.7709 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.47 g/mol | logS: -7.32283 | SlogP: 2.6587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0638738 | Sterimol/B1: 3.0848 | Sterimol/B2: 3.89334 | Sterimol/B3: 4.66949 | |||
| Sterimol/B4: 4.71705 | Sterimol/L: 17.6152 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.884 | Positive charged surface: 408.521 | Negative charged surface: 202.363 | Volume: 357 | |||
| Hydrophobic surface: 468.069 | Hydrophilic surface: 142.815 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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