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| SMILES: | O1C(CC(O)CC1=O)CCC1C2C(=CC(CC2OC(=O)C(CC)C)C)C=CC1C |
| InChI: | InChI=1/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20+,21-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.7329 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.547 g/mol | logS: -4.22775 | SlogP: 4.1955 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.389173 | Sterimol/B1: 2.18676 | Sterimol/B2: 4.95157 | Sterimol/B3: 6.56989 | |||
| Sterimol/B4: 10.0312 | Sterimol/L: 14.9188 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.455 | Positive charged surface: 481.222 | Negative charged surface: 203.233 | Volume: 409.5 | |||
| Hydrophobic surface: 475.841 | Hydrophilic surface: 208.614 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.