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| SMILES: | O(c1ccc(cc1)C(=O)NCC(OCC(=O)NC1CCCCC1)=O)c1ccccc1 |
| InChI: | InChI=1/C23H26N2O5/c26-21(25-18-7-3-1-4-8-18)16-29-22(27)15-24-23(28)17-11-13-20(14-12-17)30-19-9-5-2-6-10-19/h2,5-6,9-14,18H,1,3-4,7-8,15-16H2,(H,24,28)(H,25,26) |
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Potential Energy Epot(MMFF94)=88.3876 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.47 g/mol | logS: -5.3656 | SlogP: 3.2008 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.018843 | Sterimol/B1: 2.18956 | Sterimol/B2: 2.80274 | Sterimol/B3: 4.31465 | |||
| Sterimol/B4: 6.74246 | Sterimol/L: 25.153 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 742.105 | Positive charged surface: 484.013 | Negative charged surface: 258.091 | Volume: 398.625 | |||
| Hydrophobic surface: 605.37 | Hydrophilic surface: 136.735 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.