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| SMILES: | O(C)C12C(C3C(C4=C3c3c(cc(OC)c(OC)c3OC)CCC4NC(=O)C)C1=O)C(C)( C)C2(C)C |
| InChI: | InChI=1/C28H37NO6/c1-13(30)29-15-11-10-14-12-16(32-6)22(33-7)23(34-8)17(14)19-18(15)21-20(19)24-26(2,3)27(4,5)28(24,35-9)25(21)31/h12,15,20-21,24H,10-11H2,1-9H3,(H,29,30)/t15-,20+,21+,24+,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=257.712 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 483.605 g/mol | logS: -4.94747 | SlogP: 3.81297 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.215678 | Sterimol/B1: 3.37526 | Sterimol/B2: 3.5196 | Sterimol/B3: 6.8211 | |||
| Sterimol/B4: 8.18843 | Sterimol/L: 16.3078 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.346 | Positive charged surface: 523.501 | Negative charged surface: 180.384 | Volume: 473.875 | |||
| Hydrophobic surface: 559.438 | Hydrophilic surface: 147.908 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.