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| SMILES: | O=C1/C(=C(/O)\C=C\c2ccccc2)/C(N(CCCCCC(O)=O)C1=O)c1ccc(N(C)C )cc1 |
| InChI: | InChI=1/C27H30N2O5/c1-28(2)21-15-13-20(14-16-21)25-24(22(30)17-12-19-9-5-3-6-10-19)26(33)27(34)29(25)18-8-4-7-11-23(31)32/h3,5-6,9-10,12-17,25,30H,4,7-8,11,18H2,1-2H3,(H,31,32)/b17-12+,24-22-/t25-/m1/s1 |
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Potential Energy Epot(MMFF94)=138.617 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 462.546 g/mol | logS: -4.7789 | SlogP: 4.471 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.104986 | Sterimol/B1: 2.32349 | Sterimol/B2: 4.25524 | Sterimol/B3: 4.77485 | |||
| Sterimol/B4: 10.7291 | Sterimol/L: 19.6539 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.239 | Positive charged surface: 493.332 | Negative charged surface: 261.906 | Volume: 451.25 | |||
| Hydrophobic surface: 540.811 | Hydrophilic surface: 214.428 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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