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| SMILES: | O1c2cc(ccc2OC1)C1[NH+](CCC2(O)C1CCCC2)CC(=O)NCCC |
| InChI: | InChI=1/C21H30N2O4/c1-2-10-22-19(24)13-23-11-9-21(25)8-4-3-5-16(21)20(23)15-6-7-17-18(12-15)27-14-26-17/h6-7,12,16,20,25H,2-5,8-11,13-14H2,1H3,(H,22,24)/p+1/t16-,20-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.4379 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.489 g/mol | logS: -3.38236 | SlogP: 1.288 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0973521 | Sterimol/B1: 3.46923 | Sterimol/B2: 4.13623 | Sterimol/B3: 4.90993 | |||
| Sterimol/B4: 8.53446 | Sterimol/L: 16.6702 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.796 | Positive charged surface: 495.933 | Negative charged surface: 147.863 | Volume: 373 | |||
| Hydrophobic surface: 487.378 | Hydrophilic surface: 156.418 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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