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| SMILES: | OC1CC2C(C\C(\C2)=C/CCCC(=O)[O-])C1\C=C\C(O)CC(CCC=C(C)C)C |
| InChI: | InChI=1/C25H40O4/c1-17(2)7-6-8-18(3)13-21(26)11-12-22-23-15-19(9-4-5-10-25(28)29)14-20(23)16-24(22)27/h7,9,11-12,18,20-24,26-27H,4-6,8,10,13-16H2,1-3H3,(H,28,29)/p-1/b12-11+,19-9+/t18-,20-,21+,22+,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=55.2677 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.583 g/mol | logS: -5.2681 | SlogP: 3.9297 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0361329 | Sterimol/B1: 3.32304 | Sterimol/B2: 3.72008 | Sterimol/B3: 3.9933 | |||
| Sterimol/B4: 9.25838 | Sterimol/L: 21.8975 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 800.546 | Positive charged surface: 570.122 | Negative charged surface: 230.424 | Volume: 435.125 | |||
| Hydrophobic surface: 569.97 | Hydrophilic surface: 230.576 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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