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| SMILES: | O(CC)c1cc(ccc1O)C1[NH+](CCC2(O)C1CCCC2)C\C=C/c1ccccc1 |
| InChI: | InChI=1/C26H33NO3/c1-2-30-24-19-21(13-14-23(24)28)25-22-12-6-7-15-26(22,29)16-18-27(25)17-8-11-20-9-4-3-5-10-20/h3-5,8-11,13-14,19,22,25,28-29H,2,6-7,12,15-18H2,1H3/p+1/b11-8-/t22-,25+,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=66.4703 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.562 g/mol | logS: -5.01507 | SlogP: 3.8508 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.351218 | Sterimol/B1: 3.50943 | Sterimol/B2: 4.19677 | Sterimol/B3: 6.52831 | |||
| Sterimol/B4: 7.80292 | Sterimol/L: 14.5535 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.396 | Positive charged surface: 510.597 | Negative charged surface: 174.799 | Volume: 425 | |||
| Hydrophobic surface: 579.52 | Hydrophilic surface: 105.876 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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