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| SMILES: | O1c2c(ccc(OC(C(=O)NC(Cc3c4c([nH]c3)cccc4)C(=O)[O-])C)c2)C(=C C1=O)c1ccccc1 |
| InChI: | InChI=1/C29H24N2O6/c1-17(28(33)31-25(29(34)35)13-19-16-30-24-10-6-5-9-21(19)24)36-20-11-12-22-23(18-7-3-2-4-8-18)15-27(32)37-26(22)14-20/h2-12,14-17,25,30H,13H2,1H3,(H,31,33)(H,34,35)/p-1/t17-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=116.885 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 495.511 g/mol | logS: -7.47421 | SlogP: 2.58056 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.136122 | Sterimol/B1: 2.15225 | Sterimol/B2: 3.88834 | Sterimol/B3: 6.53428 | |||
| Sterimol/B4: 9.0438 | Sterimol/L: 18.6306 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 759.783 | Positive charged surface: 424.042 | Negative charged surface: 332.664 | Volume: 462.875 | |||
| Hydrophobic surface: 518.335 | Hydrophilic surface: 241.448 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | ||||
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