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| SMILES: | O(Cc1ccccc1)C(=O)NCCCC(NC(OC(C)(C)C)=O)C(=O)[O-] |
| InChI: | InChI=1/C18H26N2O6/c1-18(2,3)26-17(24)20-14(15(21)22)10-7-11-19-16(23)25-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/p-1/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=10.7233 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.406 g/mol | logS: -3.49868 | SlogP: 1.6026 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.06557 | Sterimol/B1: 2.77623 | Sterimol/B2: 2.8242 | Sterimol/B3: 4.94385 | |||
| Sterimol/B4: 9.24377 | Sterimol/L: 16.7293 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.012 | Positive charged surface: 438.145 | Negative charged surface: 252.867 | Volume: 354.75 | |||
| Hydrophobic surface: 451.919 | Hydrophilic surface: 239.093 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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