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| SMILES: | O1c2c(ccc(O)c2)C(C)=C(CCC(=O)NCC2CCC(CC2)C(=O)[O-])C1=O |
| InChI: | InChI=1/C21H25NO6/c1-12-16-7-6-15(23)10-18(16)28-21(27)17(12)8-9-19(24)22-11-13-2-4-14(5-3-13)20(25)26/h6-7,10,13-14,23H,2-5,8-9,11H2,1H3,(H,22,24)(H,25,26)/p-1/t13-,14+ |
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Potential Energy Epot(MMFF94)=47.886 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.424 g/mol | logS: -3.73047 | SlogP: 1.5374 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0465327 | Sterimol/B1: 2.22002 | Sterimol/B2: 3.16245 | Sterimol/B3: 4.46053 | |||
| Sterimol/B4: 6.47048 | Sterimol/L: 20.7425 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.425 | Positive charged surface: 406.947 | Negative charged surface: 248.478 | Volume: 363.75 | |||
| Hydrophobic surface: 432.669 | Hydrophilic surface: 222.756 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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