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| SMILES: | O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1OCc1ccccc1 |
| InChI: | InChI=1/C18H25NO6/c1-11(20)19-14-15(21)16-13(10-23-18(2,3)25-16)24-17(14)22-9-12-7-5-4-6-8-12/h4-8,13-17,21H,9-10H2,1-3H3,(H,19,20)/t13-,14-,15-,16+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=87.3124 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.399 g/mol | logS: -2.79518 | SlogP: 1.2116 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112898 | Sterimol/B1: 2.30523 | Sterimol/B2: 3.74488 | Sterimol/B3: 3.84147 | |||
| Sterimol/B4: 10.2506 | Sterimol/L: 15.3807 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.36 | Positive charged surface: 394.26 | Negative charged surface: 204.1 | Volume: 332.5 | |||
| Hydrophobic surface: 455.693 | Hydrophilic surface: 142.667 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.