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| SMILES: | O(C)c1cccc(OC)c1C([NH+]1CCCC1C(O)=O)c1ncc(cc1)CC |
| InChI: | InChI=1/C21H26N2O4/c1-4-14-10-11-15(22-13-14)20(23-12-6-7-16(23)21(24)25)19-17(26-2)8-5-9-18(19)27-3/h5,8-11,13,16,20H,4,6-7,12H2,1-3H3,(H,24,25)/p+1/t16-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=66.5796 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.457 g/mol | logS: -3.21929 | SlogP: 1.97797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.388993 | Sterimol/B1: 4.56631 | Sterimol/B2: 5.36491 | Sterimol/B3: 5.38313 | |||
| Sterimol/B4: 7.41173 | Sterimol/L: 13.7116 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.203 | Positive charged surface: 473.422 | Negative charged surface: 155.781 | Volume: 373.875 | |||
| Hydrophobic surface: 536.401 | Hydrophilic surface: 92.802 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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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