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| SMILES: | Oc1ccccc1C1NC(C2C1C(=O)N(CC)C2=O)(Cc1c2c([nH]c1)cccc2)C(=O)[ O-] |
| InChI: | InChI=1/C24H23N3O5/c1-2-27-21(29)18-19(22(27)30)24(23(31)32,26-20(18)15-8-4-6-10-17(15)28)11-13-12-25-16-9-5-3-7-14(13)16/h3-10,12,18-20,25-26,28H,2,11H2,1H3,(H,31,32)/p-1/t18-,19+,20-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.0457 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.456 g/mol | logS: -3.73073 | SlogP: 0.96577 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.136779 | Sterimol/B1: 2.34135 | Sterimol/B2: 4.05273 | Sterimol/B3: 4.6412 | |||
| Sterimol/B4: 10.3772 | Sterimol/L: 16.3206 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.164 | Positive charged surface: 363.571 | Negative charged surface: 282.491 | Volume: 393.375 | |||
| Hydrophobic surface: 457.776 | Hydrophilic surface: 191.388 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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