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| SMILES: | O(C)C1=CC(=O)C2CC=C(C)C(CC(=O)[O-])C2(COC)C1O |
| InChI: | InChI=1/C16H22O6/c1-9-4-5-10-12(17)7-13(22-3)15(20)16(10,8-21-2)11(9)6-14(18)19/h4,7,10-11,15,20H,5-6,8H2,1-3H3,(H,18,19)/p-1/t10-,11+,15+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.8493 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.338 g/mol | logS: -1.0721 | SlogP: -0.1845 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.254084 | Sterimol/B1: 3.52988 | Sterimol/B2: 4.54859 | Sterimol/B3: 5.15844 | |||
| Sterimol/B4: 5.60927 | Sterimol/L: 12.8433 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 510.883 | Positive charged surface: 354.557 | Negative charged surface: 156.326 | Volume: 289 | |||
| Hydrophobic surface: 350.308 | Hydrophilic surface: 160.575 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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