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| SMILES: | O1c2c(ccc(OC(C(=O)NC(Cc3ccccc3)C(=O)[O-])C)c2)C(=CC1=O)CCC |
| InChI: | InChI=1/C24H25NO6/c1-3-7-17-13-22(26)31-21-14-18(10-11-19(17)21)30-15(2)23(27)25-20(24(28)29)12-16-8-5-4-6-9-16/h4-6,8-11,13-15,20H,3,7,12H2,1-2H3,(H,25,27)(H,28,29)/p-1/t15-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=96.9826 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.457 g/mol | logS: -6.76766 | SlogP: 2.03377 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0817613 | Sterimol/B1: 2.17063 | Sterimol/B2: 4.488 | Sterimol/B3: 6.43583 | |||
| Sterimol/B4: 7.90571 | Sterimol/L: 19.5593 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.238 | Positive charged surface: 412.334 | Negative charged surface: 302.904 | Volume: 404.625 | |||
| Hydrophobic surface: 493.316 | Hydrophilic surface: 221.922 | |||||
| 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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