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| SMILES: | O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH2+]Cc2ccccc2OC)C1=O |
| InChI: | InChI=1/C23H31NO3/c1-15-7-6-10-23(2)12-21-17(11-19(15)23)18(22(25)27-21)14-24-13-16-8-4-5-9-20(16)26-3/h4-5,8-9,17-19,21,24H,1,6-7,10-14H2,2-3H3/p+1/t17-,18-,19+,21-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=57.8313 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.513 g/mol | logS: -4.94897 | SlogP: 3.3392 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0499627 | Sterimol/B1: 2.02487 | Sterimol/B2: 3.74118 | Sterimol/B3: 5.34172 | |||
| Sterimol/B4: 5.66143 | Sterimol/L: 18.9281 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.221 | Positive charged surface: 478.796 | Negative charged surface: 173.425 | Volume: 384.625 | |||
| Hydrophobic surface: 548.843 | Hydrophilic surface: 103.378 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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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