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| SMILES: | O1c2c(ccc(OCC(=O)NC(CCC)C(=O)[O-])c2)C(C)=C(Cc2ccccc2)C1=O |
| InChI: | InChI=1/C24H25NO6/c1-3-7-20(23(27)28)25-22(26)14-30-17-10-11-18-15(2)19(24(29)31-21(18)13-17)12-16-8-5-4-6-9-16/h4-6,8-11,13,20H,3,7,12,14H2,1-2H3,(H,25,26)(H,27,28)/p-1/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=97.1816 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.457 g/mol | logS: -6.4638 | SlogP: 2.03537 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0468492 | Sterimol/B1: 2.64912 | Sterimol/B2: 3.422 | Sterimol/B3: 5.32117 | |||
| Sterimol/B4: 7.0742 | Sterimol/L: 21.1042 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.787 | Positive charged surface: 424.867 | Negative charged surface: 298.92 | Volume: 405 | |||
| Hydrophobic surface: 525.182 | Hydrophilic surface: 198.605 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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