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| SMILES: | O(C(=O)C(O)(C1CCCCC1)c1ccccc1)C1CC2[NH+](C(CC2OC)C1)C |
| InChI: | InChI=1/C23H33NO4/c1-24-18-13-19(15-20(24)21(14-18)27-2)28-22(25)23(26,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3,5-6,9-10,17-21,26H,4,7-8,11-15H2,1-2H3/p+1/t18-,19-,20+,21+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=91.2445 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.528 g/mol | logS: -4.65757 | SlogP: 2.1422 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.181496 | Sterimol/B1: 4.13475 | Sterimol/B2: 4.71983 | Sterimol/B3: 5.38335 | |||
| Sterimol/B4: 7.3826 | Sterimol/L: 15.7771 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.17 | Positive charged surface: 501.869 | Negative charged surface: 124.301 | Volume: 394.625 | |||
| Hydrophobic surface: 570.318 | Hydrophilic surface: 55.852 | |||||
| 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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