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| SMILES: | OC(C#Cc1ccccc1)(CNC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C |
| InChI: | InChI=1/C22H22N2O3/c1-22(27,12-11-16-7-3-2-4-8-16)15-24-20(21(25)26)13-17-14-23-19-10-6-5-9-18(17)19/h2-10,14,20,23-24,27H,13,15H2,1H3,(H,25,26)/p-1/t20-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=73.5053 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.421 g/mol | logS: -4.55385 | SlogP: 1.22118 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110921 | Sterimol/B1: 2.19956 | Sterimol/B2: 5.09898 | Sterimol/B3: 5.50437 | |||
| Sterimol/B4: 7.08665 | Sterimol/L: 17.7908 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.982 | Positive charged surface: 365.113 | Negative charged surface: 295.093 | Volume: 359.875 | |||
| Hydrophobic surface: 509.397 | Hydrophilic surface: 154.585 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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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