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| SMILES: | O1CC(C2C(C[NH+]3C(C2)c2cc(O)c(OC)cc2CC3)=C1)C=C |
| InChI: | InChI=1/C19H23NO3/c1-3-12-10-23-11-14-9-20-5-4-13-6-19(22-2)18(21)8-16(13)17(20)7-15(12)14/h3,6,8,11-12,15,17,21H,1,4-5,7,9-10H2,2H3/p+1/t12-,15+,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=52.7754 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.405 g/mol | logS: -2.22935 | SlogP: 1.71457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0538986 | Sterimol/B1: 2.48171 | Sterimol/B2: 3.80783 | Sterimol/B3: 5.15543 | |||
| Sterimol/B4: 5.94425 | Sterimol/L: 15.9004 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.107 | Positive charged surface: 421.684 | Negative charged surface: 137.423 | Volume: 317.875 | |||
| Hydrophobic surface: 440.251 | Hydrophilic surface: 118.856 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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