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| SMILES: | O(C(=O)C)C1CC2=CCC3C4CCC(C(C\C=C/c5ccccc5)C)C4(CCC3C2(CC1)C) C |
| InChI: | InChI=1/C32H44O2/c1-22(9-8-12-24-10-6-5-7-11-24)28-15-16-29-27-14-13-25-21-26(34-23(2)33)17-19-31(25,3)30(27)18-20-32(28,29)4/h5-8,10-13,22,26-30H,9,14-21H2,1-4H3/b12-8-/t22-,26-,27+,28-,29-,30+,31-,32+/m0/s1 |
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Potential Energy Epot(MMFF94)=248.66 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.702 g/mol | logS: -10.8343 | SlogP: 8.2367 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.149527 | Sterimol/B1: 3.76307 | Sterimol/B2: 4.18167 | Sterimol/B3: 5.19289 | |||
| Sterimol/B4: 7.62736 | Sterimol/L: 18.3019 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.811 | Positive charged surface: 474.958 | Negative charged surface: 237.853 | Volume: 485.125 | |||
| Hydrophobic surface: 610.901 | Hydrophilic surface: 101.91 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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.