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| SMILES: | O1C(CCCCC(C\C(=C/C(=C\C(=O)[O-])/C)\C)C)C(CO)C1=O |
| InChI: | InChI=1/C18H28O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-4-5-7-16-15(11-19)18(22)23-16/h9-10,12,15-16,19H,4-8,11H2,1-3H3,(H,20,21)/p-1/b13-9+,14-10+/t12-,15-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=25.8922 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.409 g/mol | logS: -4.91691 | SlogP: 1.7494 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0422403 | Sterimol/B1: 2.39342 | Sterimol/B2: 3.87962 | Sterimol/B3: 4.24331 | |||
| Sterimol/B4: 5.4657 | Sterimol/L: 21.1084 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.239 | Positive charged surface: 393.757 | Negative charged surface: 216.443 | Volume: 332.5 | |||
| Hydrophobic surface: 403.371 | Hydrophilic surface: 234.868 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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