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| SMILES: | O1C2C(OC(OC2)c2ccccc2)C(=O)C(NC(=O)c2ccccc2)C1OC |
| InChI: | InChI=1/C21H21NO6/c1-25-21-16(22-19(24)13-8-4-2-5-9-13)17(23)18-15(27-21)12-26-20(28-18)14-10-6-3-7-11-14/h2-11,15-16,18,20-21H,12H2,1H3,(H,22,24)/t15-,16+,18-,20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=99.8434 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.4 g/mol | logS: -4.25996 | SlogP: 1.9351 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120983 | Sterimol/B1: 2.11814 | Sterimol/B2: 3.92189 | Sterimol/B3: 4.42758 | |||
| Sterimol/B4: 9.35592 | Sterimol/L: 17.3526 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.564 | Positive charged surface: 394.748 | Negative charged surface: 247.816 | Volume: 353.75 | |||
| Hydrophobic surface: 554.044 | Hydrophilic surface: 88.52 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.