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| SMILES: | O(CCOc1ccc(cc1)C=C1C(=O)NC(=O)NC1=O)c1ccc(cc1OC)CC=C |
| InChI: | InChI=1/C23H22N2O6/c1-3-4-15-7-10-19(20(14-15)29-2)31-12-11-30-17-8-5-16(6-9-17)13-18-21(26)24-23(28)25-22(18)27/h3,5-10,13-14H,1,4,11-12H2,2H3,(H2,24,25,26,27,28) |
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Potential Energy Epot(MMFF94)=84.968 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.437 g/mol | logS: -6.22819 | SlogP: 2.63087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0205285 | Sterimol/B1: 2.23959 | Sterimol/B2: 2.346 | Sterimol/B3: 4.4993 | |||
| Sterimol/B4: 7.45724 | Sterimol/L: 22.7102 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.288 | Positive charged surface: 480.857 | Negative charged surface: 252.431 | Volume: 389 | |||
| Hydrophobic surface: 484.492 | Hydrophilic surface: 248.796 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.