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| SMILES: | O1C(CC2(C3CCCC4(OC4)C3(CO)C(=O)CC2C)C1=O)c1ccoc1 |
| InChI: | InChI=1/C20H24O6/c1-12-7-16(22)20(10-21)15(3-2-5-18(20)11-25-18)19(12)8-14(26-17(19)23)13-4-6-24-9-13/h4,6,9,12,14-15,21H,2-3,5,7-8,10-11H2,1H3/t12-,14-,15-,18-,19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=107.041 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.406 g/mol | logS: -3.28992 | SlogP: 2.5062 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.155139 | Sterimol/B1: 2.41294 | Sterimol/B2: 3.41657 | Sterimol/B3: 4.29687 | |||
| Sterimol/B4: 8.54916 | Sterimol/L: 14.2054 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.539 | Positive charged surface: 301.074 | Negative charged surface: 219.465 | Volume: 329.125 | |||
| Hydrophobic surface: 374.842 | Hydrophilic surface: 145.697 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.