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| SMILES: | O1c2c(C3=C(CCC3)C1=O)ccc(OC(C(=O)NC(C(=O)[O-])c1ccccc1)C)c2C |
| InChI: | InChI=1/C24H23NO6/c1-13-19(12-11-17-16-9-6-10-18(16)24(29)31-21(13)17)30-14(2)22(26)25-20(23(27)28)15-7-4-3-5-8-15/h3-5,7-8,11-12,14,20H,6,9-10H2,1-2H3,(H,25,26)(H,27,28)/p-1/t14-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=109.108 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.441 g/mol | logS: -6.26635 | SlogP: 2.32172 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0679048 | Sterimol/B1: 2.77709 | Sterimol/B2: 2.85471 | Sterimol/B3: 6.32873 | |||
| Sterimol/B4: 6.65036 | Sterimol/L: 19.4853 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.785 | Positive charged surface: 402.569 | Negative charged surface: 286.216 | Volume: 393.125 | |||
| Hydrophobic surface: 507.16 | Hydrophilic surface: 181.625 | |||||
| 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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