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| SMILES: | OC1CC(O)C(\C=C\C(O)CCc2ccccc2)C1C\C=C\CCCC(=O)[O-] |
| InChI: | InChI=1/C23H32O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-22,24-26H,2,7,10-13,16H2,(H,27,28)/p-1/b6-1+,15-14+/t18-,19+,20+,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.152 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.496 g/mol | logS: -3.25329 | SlogP: 1.76067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0722784 | Sterimol/B1: 3.58569 | Sterimol/B2: 4.56726 | Sterimol/B3: 5.04948 | |||
| Sterimol/B4: 7.03761 | Sterimol/L: 20.5837 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.644 | Positive charged surface: 475.334 | Negative charged surface: 263.31 | Volume: 398.5 | |||
| Hydrophobic surface: 509.251 | Hydrophilic surface: 229.393 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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