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| SMILES: | O=C1N(CCCCCC(OCC(=O)c2ccccc2)=O)C(=O)C2C1C1c3c(C2c2c1cccc2)c ccc3 |
| InChI: | InChI=1/C32H29NO5/c34-25(20-11-3-1-4-12-20)19-38-26(35)17-5-2-10-18-33-31(36)29-27-21-13-6-7-14-22(21)28(30(29)32(33)37)24-16-9-8-15-23(24)27/h1,3-4,6-9,11-16,27-30H,2,5,10,17-19H2/t27-,28+,29-,30+ |
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Potential Energy Epot(MMFF94)=99.45 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 507.586 g/mol | logS: -6.35354 | SlogP: 4.8651 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0269507 | Sterimol/B1: 3.31266 | Sterimol/B2: 3.97398 | Sterimol/B3: 4.02017 | |||
| Sterimol/B4: 7.02769 | Sterimol/L: 25.7554 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 843.726 | Positive charged surface: 504.206 | Negative charged surface: 339.52 | Volume: 483.75 | |||
| Hydrophobic surface: 711.512 | Hydrophilic surface: 132.214 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.