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| SMILES: | O1C2C3C(c4c(cc(C(C)C)c(OC)c4OC)C2NC(=O)C[NH+]2CCCCC2)(CCCC3( C)C)C1=O |
| InChI: | InChI=1/C29H42N2O5/c1-17(2)18-15-19-21(24(35-6)23(18)34-5)29-12-10-11-28(3,4)26(29)25(36-27(29)33)22(19)30-20(32)16-31-13-8-7-9-14-31/h15,17,22,25-26H,7-14,16H2,1-6H3,(H,30,32)/p+1/t22-,25-,26-,29+/m1/s1 |
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Potential Energy Epot(MMFF94)=131.137 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 499.672 g/mol | logS: -6.62992 | SlogP: 3.1519 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147864 | Sterimol/B1: 2.64157 | Sterimol/B2: 4.67961 | Sterimol/B3: 5.21862 | |||
| Sterimol/B4: 9.86104 | Sterimol/L: 17.4076 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.373 | Positive charged surface: 597.306 | Negative charged surface: 163.067 | Volume: 507.625 | |||
| Hydrophobic surface: 600.355 | Hydrophilic surface: 160.018 | |||||
| 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: 0 | Oprea's lead like rule: 0 | ||||
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