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| SMILES: | O(C(=O)C(O)C(NC(=O)c1ccccc1)c1ccccc1)C1CC2CC(=O)C1(C)C2(C)C |
| InChI: | InChI=1/C26H29NO5/c1-25(2)18-14-19(28)26(25,3)20(15-18)32-24(31)22(29)21(16-10-6-4-7-11-16)27-23(30)17-12-8-5-9-13-17/h4-13,18,20-22,29H,14-15H2,1-3H3,(H,27,30)/t18-,20-,21-,22-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=138.064 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.52 g/mol | logS: -5.48405 | SlogP: 3.5511 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123072 | Sterimol/B1: 2.60142 | Sterimol/B2: 3.01149 | Sterimol/B3: 5.59065 | |||
| Sterimol/B4: 9.04757 | Sterimol/L: 18.0183 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.752 | Positive charged surface: 383.626 | Negative charged surface: 300.125 | Volume: 424.375 | |||
| Hydrophobic surface: 523.659 | Hydrophilic surface: 160.093 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.