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| SMILES: | O(CC(=O)[O-])c1cc(c2c(CC(CC2)C(C(=O)NCCc2cc(OC)c(OC)cc2)C)c1 C)C |
| InChI: | InChI=1/C27H35NO6/c1-16-12-24(34-15-26(29)30)18(3)22-14-20(7-8-21(16)22)17(2)27(31)28-11-10-19-6-9-23(32-4)25(13-19)33-5/h6,9,12-13,17,20H,7-8,10-11,14-15H2,1-5H3,(H,28,31)(H,29,30)/p-1/t17-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=112.8 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.57 g/mol | logS: -5.94968 | SlogP: 2.54915 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0490886 | Sterimol/B1: 2.96885 | Sterimol/B2: 4.81301 | Sterimol/B3: 5.34663 | |||
| Sterimol/B4: 9.01016 | Sterimol/L: 20.3093 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 816.8 | Positive charged surface: 579.084 | Negative charged surface: 237.716 | Volume: 469.375 | |||
| Hydrophobic surface: 653.447 | Hydrophilic surface: 163.353 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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