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| SMILES: | O1CC12C1OC3C=C(CCC3(C(=O)[O-])C2(C)C(O)C1O)C |
| InChI: | InChI=1/C15H20O6/c1-7-3-4-14(12(18)19)8(5-7)21-11-9(16)10(17)13(14,2)15(11)6-20-15/h5,8-11,16-17H,3-4,6H2,1-2H3,(H,18,19)/p-1/t8-,9+,10-,11+,13+,14+,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=103.524 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.311 g/mol | logS: -1.46489 | SlogP: -1.2591 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.296531 | Sterimol/B1: 3.62015 | Sterimol/B2: 3.97169 | Sterimol/B3: 4.71928 | |||
| Sterimol/B4: 5.43033 | Sterimol/L: 11.9454 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 434.61 | Positive charged surface: 265.937 | Negative charged surface: 168.673 | Volume: 264.125 | |||
| Hydrophobic surface: 282.224 | Hydrophilic surface: 152.386 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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