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| SMILES: | O(C(=O)C1C(C2=C(N=C1C)CC(CC2=O)c1ccccc1)c1ccc(O)cc1)C1CCCC1 |
| InChI: | InChI=1/C28H29NO4/c1-17-25(28(32)33-22-9-5-6-10-22)26(19-11-13-21(30)14-12-19)27-23(29-17)15-20(16-24(27)31)18-7-3-2-4-8-18/h2-4,7-8,11-14,20,22,25-26,30H,5-6,9-10,15-16H2,1H3/t20-,25+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=117.293 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.543 g/mol | logS: -5.16433 | SlogP: 5.4531 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.203652 | Sterimol/B1: 2.12103 | Sterimol/B2: 2.33413 | Sterimol/B3: 8.38238 | |||
| Sterimol/B4: 8.85189 | Sterimol/L: 17.9094 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.083 | Positive charged surface: 470.831 | Negative charged surface: 233.252 | Volume: 431.125 | |||
| Hydrophobic surface: 613.67 | Hydrophilic surface: 90.413 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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