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| SMILES: | O(Cc1ccccc1)c1ccccc1C(N1CCCC1C(O)=O)c1ccc(OC)cc1 |
| InChI: | InChI=1/C26H27NO4/c1-30-21-15-13-20(14-16-21)25(27-17-7-11-23(27)26(28)29)22-10-5-6-12-24(22)31-18-19-8-3-2-4-9-19/h2-6,8-10,12-16,23,25H,7,11,17-18H2,1H3,(H,28,29)/t23-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=147.2 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.505 g/mol | logS: -5.44111 | SlogP: 5.2745 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.377881 | Sterimol/B1: 2.56076 | Sterimol/B2: 5.66968 | Sterimol/B3: 5.71807 | |||
| Sterimol/B4: 10.8711 | Sterimol/L: 13.4886 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.718 | Positive charged surface: 456.062 | Negative charged surface: 209.656 | Volume: 411.75 | |||
| Hydrophobic surface: 600.481 | Hydrophilic surface: 65.237 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.