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| SMILES: | O(C)c1cc(OCCCC(=O)NC(c2ccccc2)c2ccccc2)ccc1CO |
| InChI: | InChI=1/C25H27NO4/c1-29-23-17-22(15-14-21(23)18-27)30-16-8-13-24(28)26-25(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,14-15,17,25,27H,8,13,16,18H2,1H3,(H,26,28) |
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Potential Energy Epot(MMFF94)=92.2651 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.494 g/mol | logS: -5.04872 | SlogP: 4.6142 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0586591 | Sterimol/B1: 2.52791 | Sterimol/B2: 3.57185 | Sterimol/B3: 6.63229 | |||
| Sterimol/B4: 7.36181 | Sterimol/L: 19.824 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.102 | Positive charged surface: 499.26 | Negative charged surface: 253.842 | Volume: 407.625 | |||
| Hydrophobic surface: 653.453 | Hydrophilic surface: 99.649 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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.