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| SMILES: | OC1CC(=O)C(CCCCCCC(=O)[O-])C1\C=C\CC(O)(CCCC)C |
| InChI: | InChI=1/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/p-1/b11-9+/t16-,17-,19-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=36.1989 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.506 g/mol | logS: -3.42231 | SlogP: 2.5305 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0286601 | Sterimol/B1: 3.00918 | Sterimol/B2: 3.54558 | Sterimol/B3: 3.55063 | |||
| Sterimol/B4: 9.32431 | Sterimol/L: 22.0637 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.105 | Positive charged surface: 509.955 | Negative charged surface: 217.15 | Volume: 389.125 | |||
| Hydrophobic surface: 484.253 | Hydrophilic surface: 242.852 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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