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| SMILES: | O1C2C34C(C([NH+](CC3)C)Cc3c4c1c(O)cc3)C=CC2OCC |
| InChI: | InChI=1/C19H23NO3/c1-3-22-15-7-5-12-13-10-11-4-6-14(21)17-16(11)19(12,18(15)23-17)8-9-20(13)2/h4-7,12-13,15,18,21H,3,8-10H2,1-2H3/p+1/t12-,13-,15-,18+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=96.3376 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.405 g/mol | logS: -2.29527 | SlogP: 0.82517 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.133914 | Sterimol/B1: 3.70887 | Sterimol/B2: 3.76795 | Sterimol/B3: 3.79993 | |||
| Sterimol/B4: 7.26407 | Sterimol/L: 14.3695 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 535.378 | Positive charged surface: 415.573 | Negative charged surface: 119.806 | Volume: 309.375 | |||
| Hydrophobic surface: 401.686 | Hydrophilic surface: 133.692 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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