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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCC(=O)NC(c1ccccc1)(c1cccc c1)c1ccccc1)CC(=O)[O-] |
| InChI: | InChI=1/C40H36N2O5/c43-37(42-40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30)25-24-31(26-38(44)45)41-39(46)47-27-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36/h1-23,31,36H,24-27H2,(H,41,46)(H,42,43)(H,44,45)/p-1/t31-/m0/s1 |
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Potential Energy Epot(MMFF94)=112.423 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 623.729 g/mol | logS: -9.79081 | SlogP: 6.2337 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100502 | Sterimol/B1: 4.16537 | Sterimol/B2: 5.58295 | Sterimol/B3: 6.88469 | |||
| Sterimol/B4: 9.44673 | Sterimol/L: 20.4057 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1008.5 | Positive charged surface: 548.552 | Negative charged surface: 450.008 | Volume: 616.625 | |||
| Hydrophobic surface: 859.015 | Hydrophilic surface: 149.485 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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