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| SMILES: | O(CC[NH+]1CCCC1)c1ccc(cc1)C1c2c(cc(O)cc2)CCC1c1ccccc1 |
| InChI: | InChI=1/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/p+1/t26-,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=97.0107 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.569 g/mol | logS: -6.52005 | SlogP: 4.31157 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102657 | Sterimol/B1: 2.50305 | Sterimol/B2: 3.90067 | Sterimol/B3: 4.30961 | |||
| Sterimol/B4: 12.1901 | Sterimol/L: 17.3952 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.522 | Positive charged surface: 527.041 | Negative charged surface: 191.481 | Volume: 434.875 | |||
| Hydrophobic surface: 641.582 | Hydrophilic surface: 76.94 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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