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| SMILES: | O1C(CC(c2ccccc2)(c2ccccc2)c2ccccc2)C([O-])C(O)C1N1C=C(N)C(=O )NC1=O |
| InChI: | InChI=1/C28H26N3O5/c29-21-17-31(27(35)30-25(21)34)26-24(33)23(32)22(36-26)16-28(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,17,22-24,26,33H,16,29H2,(H,30,34,35)/q-1/t22-,23+,24-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=128.346 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.532 g/mol | logS: -5.21868 | SlogP: 2.6479 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.295861 | Sterimol/B1: 2.44305 | Sterimol/B2: 3.24555 | Sterimol/B3: 8.55323 | |||
| Sterimol/B4: 8.74931 | Sterimol/L: 17.3331 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.587 | Positive charged surface: 403.519 | Negative charged surface: 304.068 | Volume: 457 | |||
| Hydrophobic surface: 476.504 | Hydrophilic surface: 231.083 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 1 | 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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