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| SMILES: | O=C(NC(Cc1ccc(cc1)C(C)C)C(=O)NC(C(=O)[O-])C)c1ccccc1 |
| InChI: | InChI=1/C22H26N2O4/c1-14(2)17-11-9-16(10-12-17)13-19(21(26)23-15(3)22(27)28)24-20(25)18-7-5-4-6-8-18/h4-12,14-15,19H,13H2,1-3H3,(H,23,26)(H,24,25)(H,27,28)/p-1/t15-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.6782 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.452 g/mol | logS: -5.62081 | SlogP: 1.40567 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101261 | Sterimol/B1: 2.28042 | Sterimol/B2: 3.66719 | Sterimol/B3: 4.17312 | |||
| Sterimol/B4: 11.4172 | Sterimol/L: 16.5209 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.536 | Positive charged surface: 400.031 | Negative charged surface: 280.504 | Volume: 382.25 | |||
| Hydrophobic surface: 484.655 | Hydrophilic surface: 195.881 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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