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| SMILES: | O1CCCC1CN(C(C(=O)NCCC(C)C)c1ccc(OCC)cc1)C(=O)c1cc(OC)c(OC)cc 1 |
| InChI: | InChI=1/C29H40N2O6/c1-6-36-23-12-9-21(10-13-23)27(28(32)30-16-15-20(2)3)31(19-24-8-7-17-37-24)29(33)22-11-14-25(34-4)26(18-22)35-5/h9-14,18,20,24,27H,6-8,15-17,19H2,1-5H3,(H,30,32)/t24-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=188.149 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 512.647 g/mol | logS: -6.09828 | SlogP: 4.7228 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.453817 | Sterimol/B1: 2.29061 | Sterimol/B2: 2.55286 | Sterimol/B3: 11.0714 | |||
| Sterimol/B4: 13.6605 | Sterimol/L: 17.7478 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 877.046 | Positive charged surface: 684.323 | Negative charged surface: 192.723 | Volume: 515.625 | |||
| Hydrophobic surface: 754.653 | Hydrophilic surface: 122.393 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.