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| SMILES: | O1C2C(OCC2OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(NC(=O)c2cc3OCOc3cc2)C 1 |
| InChI: | InChI=1/C27H24N2O8/c30-26(16-6-11-21-22(12-16)35-15-34-21)29-20-13-32-25-23(14-33-24(20)25)37-27(31)28-17-7-9-19(10-8-17)36-18-4-2-1-3-5-18/h1-12,20,23-25H,13-15H2,(H,28,31)(H,29,30)/t20-,23+,24+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=155.351 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 504.495 g/mol | logS: -5.92503 | SlogP: 3.7209 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0239152 | Sterimol/B1: 2.7308 | Sterimol/B2: 4.04028 | Sterimol/B3: 4.55465 | |||
| Sterimol/B4: 5.34928 | Sterimol/L: 28.1429 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 816.969 | Positive charged surface: 529.523 | Negative charged surface: 287.447 | Volume: 448.75 | |||
| Hydrophobic surface: 645.935 | Hydrophilic surface: 171.034 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.