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| SMILES: | O1c2cc(OC(C(=O)NC(C(=O)[O-])c3ccccc3)C)ccc2C2=C(CCCC2)C1=O |
| InChI: | InChI=1/C24H23NO6/c1-14(22(26)25-21(23(27)28)15-7-3-2-4-8-15)30-16-11-12-18-17-9-5-6-10-19(17)24(29)31-20(18)13-16/h2-4,7-8,11-14,21H,5-6,9-10H2,1H3,(H,25,26)(H,27,28)/p-1/t14-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.664 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.441 g/mol | logS: -6.6211 | SlogP: 2.4034 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0844256 | Sterimol/B1: 1.969 | Sterimol/B2: 4.10816 | Sterimol/B3: 5.36895 | |||
| Sterimol/B4: 9.05296 | Sterimol/L: 19.1487 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.391 | Positive charged surface: 400.516 | Negative charged surface: 291.875 | Volume: 391.5 | |||
| Hydrophobic surface: 502.138 | Hydrophilic surface: 190.253 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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