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| SMILES: | O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(=O)C)C(NC(=O)Nc2ccc(cc2)C(C)C)C 1 |
| InChI: | InChI=1/C25H29N3O6/c1-14(2)16-4-8-18(9-5-16)26-24(30)28-20-12-32-23-21(13-33-22(20)23)34-25(31)27-19-10-6-17(7-11-19)15(3)29/h4-11,14,20-23H,12-13H2,1-3H3,(H,27,31)(H2,26,28,30)/t20-,21+,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=120.462 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.522 g/mol | logS: -5.90103 | SlogP: 3.9176 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0170748 | Sterimol/B1: 3.08352 | Sterimol/B2: 3.61804 | Sterimol/B3: 4.08836 | |||
| Sterimol/B4: 4.36344 | Sterimol/L: 27.6044 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 802.724 | Positive charged surface: 540.898 | Negative charged surface: 261.826 | Volume: 438 | |||
| Hydrophobic surface: 581.189 | Hydrophilic surface: 221.535 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.