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| SMILES: | O(Cc1ccccc1)c1ccccc1C([NH+]1CCCC1C(O)=O)c1ccc(cc1)C |
| InChI: | InChI=1/C26H27NO3/c1-19-13-15-21(16-14-19)25(27-17-7-11-23(27)26(28)29)22-10-5-6-12-24(22)30-18-20-8-3-2-4-9-20/h2-6,8-10,12-16,23,25H,7,11,17-18H2,1H3,(H,28,29)/p+1/t23-,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=80.5676 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.514 g/mol | logS: -5.84026 | SlogP: 4.15722 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.388838 | Sterimol/B1: 2.2728 | Sterimol/B2: 4.52725 | Sterimol/B3: 6.46502 | |||
| Sterimol/B4: 9.89886 | Sterimol/L: 14.7876 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.221 | Positive charged surface: 428.121 | Negative charged surface: 244.101 | Volume: 414.375 | |||
| Hydrophobic surface: 585.165 | Hydrophilic surface: 87.056 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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