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| SMILES: | O(C(=O)C1C(C2C(=NC1=C)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/h2-4,7-8,11-14,20,22,25-27,30H,1,5-6,9-10,15-16H2/t20-,25+,26-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=126.186 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.543 g/mol | logS: -4.89427 | SlogP: 5.309 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.112395 | Sterimol/B1: 2.42605 | Sterimol/B2: 5.96715 | Sterimol/B3: 6.41394 | |||
| Sterimol/B4: 8.29133 | Sterimol/L: 17.6841 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.073 | Positive charged surface: 483.106 | Negative charged surface: 242.968 | Volume: 430.875 | |||
| Hydrophobic surface: 605.376 | Hydrophilic surface: 120.697 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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