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| SMILES: | o1c2c(cc3C4C(C5CCC(O)C5(CC4)C)CCc3c2)c(c1-c1ccccc1)-c1ccc(OC C[NH+](CC)CC)cc1 |
| InChI: | InChI=1/C38H45NO3/c1-4-39(5-2)21-22-41-28-14-11-25(12-15-28)36-32-24-31-27(23-34(32)42-37(36)26-9-7-6-8-10-26)13-16-30-29(31)19-20-38(3)33(30)17-18-35(38)40/h6-12,14-15,23-24,29-30,33,35,40H,4-5,13,16-22H2,1-3H3/p+1/t29-,30-,33+,35-,38+/m0/s1 |
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Potential Energy Epot(MMFF94)=137.061 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 564.79 g/mol | logS: -11.4255 | SlogP: 7.28727 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0694775 | Sterimol/B1: 3.2736 | Sterimol/B2: 5.43124 | Sterimol/B3: 6.06633 | |||
| Sterimol/B4: 9.26103 | Sterimol/L: 20.6228 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 924.536 | Positive charged surface: 654.604 | Negative charged surface: 265.37 | Volume: 592.875 | |||
| Hydrophobic surface: 809.185 | Hydrophilic surface: 115.351 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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