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| SMILES: | O(C)c1ccc2[nH]c3c(c2c1Cc1cc(OC)c(OC)cc1)CC[NH+]1C2C3(CC(CC2C C)C1)C(OC)=O |
| InChI: | InChI=1/C31H38N2O5/c1-6-20-13-19-16-31(30(34)38-5)28-21(11-12-33(17-19)29(20)31)27-22(24(35-2)10-8-23(27)32-28)14-18-7-9-25(36-3)26(15-18)37-4/h7-10,15,19-20,29,32H,6,11-14,16-17H2,1-5H3/p+1/t19-,20+,29+,31-/m0/s1 |
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Potential Energy Epot(MMFF94)=147.375 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 519.662 g/mol | logS: -5.72777 | SlogP: 3.45464 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10824 | Sterimol/B1: 3.64632 | Sterimol/B2: 3.71149 | Sterimol/B3: 5.29114 | |||
| Sterimol/B4: 7.89545 | Sterimol/L: 18.8814 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 786.306 | Positive charged surface: 641.393 | Negative charged surface: 142.131 | Volume: 517.5 | |||
| Hydrophobic surface: 707.558 | Hydrophilic surface: 78.748 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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