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| SMILES: | O1c2c(cc3c(occ3-c3ccccc3)c2)C(C)=C(CC(=O)NCCCC(=O)[O-])C1=O |
| InChI: | InChI=1/C24H21NO6/c1-14-16-10-18-19(15-6-3-2-4-7-15)13-30-20(18)12-21(16)31-24(29)17(14)11-22(26)25-9-5-8-23(27)28/h2-4,6-7,10,12-13H,5,8-9,11H2,1H3,(H,25,26)(H,27,28)/p-1 |
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Potential Energy Epot(MMFF94)=61.5221 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.425 g/mol | logS: -7.37717 | SlogP: 2.8287 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0300869 | Sterimol/B1: 2.37323 | Sterimol/B2: 4.1749 | Sterimol/B3: 4.69914 | |||
| Sterimol/B4: 6.59433 | Sterimol/L: 21.8916 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.366 | Positive charged surface: 388.605 | Negative charged surface: 305.115 | Volume: 387.625 | |||
| Hydrophobic surface: 489.633 | Hydrophilic surface: 208.733 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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