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| SMILES: | O(C(=O)CCC(NC(=O)C(NC(OC(C)(C)C)=O)CCC(OCc1ccccc1)=O)C(=O)N) c1ccccc1 |
| InChI: | InChI=1/C28H35N3O8/c1-28(2,3)39-27(36)31-22(15-16-23(32)37-18-19-10-6-4-7-11-19)26(35)30-21(25(29)34)14-17-24(33)38-20-12-8-5-9-13-20/h4-13,21-22H,14-18H2,1-3H3,(H2,29,34)(H,30,35)(H,31,36)/t21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=119.194 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 541.601 g/mol | logS: -5.75664 | SlogP: 3.0256 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0823117 | Sterimol/B1: 2.33702 | Sterimol/B2: 2.96142 | Sterimol/B3: 6.20292 | |||
| Sterimol/B4: 13.939 | Sterimol/L: 20.2888 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 929.892 | Positive charged surface: 584.021 | Negative charged surface: 345.871 | Volume: 511.875 | |||
| Hydrophobic surface: 653.186 | Hydrophilic surface: 276.706 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.