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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)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=27.0896 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.414 g/mol | logS: -3.23823 | SlogP: 2.9373 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0402088 | Sterimol/B1: 3.66614 | Sterimol/B2: 3.73581 | Sterimol/B3: 4.04751 | |||
| Sterimol/B4: 7.65541 | Sterimol/L: 19.1427 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.031 | Positive charged surface: 453.424 | Negative charged surface: 239.607 | Volume: 353.375 | |||
| Hydrophobic surface: 448.426 | Hydrophilic surface: 244.605 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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
