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| SMILES: | O1c2c(ccc(OC(C(=O)NC(Cc3c4c([nH]c3)cccc4)C(=O)[O-])C)c2)C(=C C1=O)C |
| InChI: | InChI=1/C24H22N2O6/c1-13-9-22(27)32-21-11-16(7-8-17(13)21)31-14(2)23(28)26-20(24(29)30)10-15-12-25-19-6-4-3-5-18(15)19/h3-9,11-12,14,20,25H,10H2,1-2H3,(H,26,28)(H,29,30)/p-1/t14-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=93.9429 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.44 g/mol | logS: -6.02712 | SlogP: 1.73487 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.139193 | Sterimol/B1: 3.49931 | Sterimol/B2: 4.1106 | Sterimol/B3: 4.89964 | |||
| Sterimol/B4: 7.18738 | Sterimol/L: 16.284 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.618 | Positive charged surface: 338.218 | Negative charged surface: 273.648 | Volume: 398.625 | |||
| Hydrophobic surface: 375.362 | Hydrophilic surface: 239.256 | |||||
| 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: 1 | ||||
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