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| SMILES: | O1C(CO)C(NC(=O)C(NC(OCc2ccccc2)=O)Cc2ccc(OC)cc2)C([O-])C1n1c 2ncnc(N)c2nc1 |
| InChI: | InChI=1/C28H30N7O7/c1-40-18-9-7-16(8-10-18)11-19(33-28(39)41-13-17-5-3-2-4-6-17)26(38)34-21-20(12-36)42-27(23(21)37)35-15-32-22-24(29)30-14-31-25(22)35/h2-10,14-15,19-21,23,27,36H,11-13H2,1H3,(H,33,39)(H,34,38)(H2,29,30,31)/q-1/t19-,20-,21-,23+,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=96.5432 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 576.59 g/mol | logS: -5.30635 | SlogP: 1.49027 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0546604 | Sterimol/B1: 2.2572 | Sterimol/B2: 3.12957 | Sterimol/B3: 4.95499 | |||
| Sterimol/B4: 13.2092 | Sterimol/L: 22.1551 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 906.708 | Positive charged surface: 607.425 | Negative charged surface: 299.282 | Volume: 522.875 | |||
| Hydrophobic surface: 581.785 | Hydrophilic surface: 324.923 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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