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| SMILES: | O(C(=O)c1ccccc1C(=O)c1ccc(cc1)C)CC(=O)NC1CCCCC1C |
| InChI: | InChI=1/C24H27NO4/c1-16-11-13-18(14-12-16)23(27)19-8-4-5-9-20(19)24(28)29-15-22(26)25-21-10-6-3-7-17(21)2/h4-5,8-9,11-14,17,21H,3,6-7,10,15H2,1-2H3,(H,25,26)/t17-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=96.962 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.483 g/mol | logS: -6.15882 | SlogP: 4.07772 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0927062 | Sterimol/B1: 2.19055 | Sterimol/B2: 3.18737 | Sterimol/B3: 5.04926 | |||
| Sterimol/B4: 10.984 | Sterimol/L: 15.6655 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.856 | Positive charged surface: 443.217 | Negative charged surface: 248.639 | Volume: 392.375 | |||
| Hydrophobic surface: 594.152 | Hydrophilic surface: 97.704 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.