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| SMILES: | O1C(C\C=C(\CCC2(C3CCCC(=C)C3(CCC2C)C)COC(=O)C)/C)C(CC1=O)CO |
| InChI: | InChI=1/C27H42O5/c1-18(9-10-23-22(16-28)15-25(30)32-23)11-14-27(17-31-21(4)29)20(3)12-13-26(5)19(2)7-6-8-24(26)27/h9,20,22-24,28H,2,6-8,10-17H2,1,3-5H3/b18-9-/t20-,22-,23+,24-,26-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=164.74 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 446.628 g/mol | logS: -6.45008 | SlogP: 5.369 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.334476 | Sterimol/B1: 2.31945 | Sterimol/B2: 5.85771 | Sterimol/B3: 6.63138 | |||
| Sterimol/B4: 8.20453 | Sterimol/L: 15.5407 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.893 | Positive charged surface: 446.394 | Negative charged surface: 238.5 | Volume: 456.75 | |||
| Hydrophobic surface: 473.187 | Hydrophilic surface: 211.706 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.