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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc 1)c1ccccc1)CC(=O)[O-] |
| InChI: | InChI=1/C39H34N2O5/c42-36(41-39(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29)24-30(25-37(43)44)40-38(45)46-26-35-33-22-12-10-20-31(33)32-21-11-13-23-34(32)35/h1-23,30,35H,24-26H2,(H,40,45)(H,41,42)(H,43,44)/p-1/t30-/m0/s1 |
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Potential Energy Epot(MMFF94)=111.562 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 609.702 g/mol | logS: -9.58904 | SlogP: 5.8436 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11533 | Sterimol/B1: 2.76398 | Sterimol/B2: 3.40552 | Sterimol/B3: 8.28635 | |||
| Sterimol/B4: 12.1586 | Sterimol/L: 21.9562 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 920.89 | Positive charged surface: 497.012 | Negative charged surface: 414.006 | Volume: 599.875 | |||
| Hydrophobic surface: 777.295 | Hydrophilic surface: 143.595 | |||||
| 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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