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| SMILES: | O(C(=O)c1ccccc1C(=O)c1ccccc1)CC(=O)NC1CCCCC1C |
| InChI: | InChI=1/C23H25NO4/c1-16-9-5-8-14-20(16)24-21(25)15-28-23(27)19-13-7-6-12-18(19)22(26)17-10-3-2-4-11-17/h2-4,6-7,10-13,16,20H,5,8-9,14-15H2,1H3,(H,24,25)/t16-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=94.3327 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.456 g/mol | logS: -5.6849 | SlogP: 3.7693 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0811195 | Sterimol/B1: 2.46307 | Sterimol/B2: 4.4438 | Sterimol/B3: 6.05479 | |||
| Sterimol/B4: 7.73417 | Sterimol/L: 16.3327 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.141 | Positive charged surface: 424.03 | Negative charged surface: 248.111 | Volume: 372.5 | |||
| Hydrophobic surface: 571.205 | Hydrophilic surface: 100.936 | |||||
| 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.