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| SMILES: | O(C(=O)c1cc(NC(=O)C(NC(=O)C2CCCCC2)CC(C)C)ccc1)CC |
| InChI: | InChI=1/C22H32N2O4/c1-4-28-22(27)17-11-8-12-18(14-17)23-21(26)19(13-15(2)3)24-20(25)16-9-6-5-7-10-16/h8,11-12,14-16,19H,4-7,9-10,13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.5427 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.508 g/mol | logS: -5.88242 | SlogP: 3.913 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0478586 | Sterimol/B1: 2.84639 | Sterimol/B2: 3.72269 | Sterimol/B3: 4.04225 | |||
| Sterimol/B4: 8.58858 | Sterimol/L: 18.7508 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.747 | Positive charged surface: 507.218 | Negative charged surface: 207.529 | Volume: 392.625 | |||
| Hydrophobic surface: 563.431 | Hydrophilic surface: 151.316 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.