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| SMILES: | O1C(CCCCC)C1C(O)\C=C/CCCCCCC(=O)[O-] |
| InChI: | InChI=1/C17H30O4/c1-2-3-8-12-15-17(21-15)14(18)11-9-6-4-5-7-10-13-16(19)20/h9,11,14-15,17-18H,2-8,10,12-13H2,1H3,(H,19,20)/p-1/b11-9-/t14-,15-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=8.59156 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.415 g/mol | logS: -4.34095 | SlogP: 2.3417 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0791688 | Sterimol/B1: 2.75346 | Sterimol/B2: 2.80473 | Sterimol/B3: 3.55586 | |||
| Sterimol/B4: 7.38442 | Sterimol/L: 15.5086 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 551.369 | Positive charged surface: 369.19 | Negative charged surface: 182.179 | Volume: 321.25 | |||
| Hydrophobic surface: 367.465 | Hydrophilic surface: 183.904 | |||||
| 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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