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| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1cc2OC(C)=C(C(=O)c2cc1)c1ccccc1 |
| InChI: | InChI=1/C24H25NO8/c1-12-19(14-6-4-3-5-7-14)21(28)16-9-8-15(10-17(16)31-12)32-24-20(25-13(2)27)23(30)22(29)18(11-26)33-24/h3-10,18,20,22-24,26,29-30H,11H2,1-2H3,(H,25,27)/t18-,20-,22-,23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=158.734 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.463 g/mol | logS: -4.36034 | SlogP: 1.0154 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0490464 | Sterimol/B1: 2.43412 | Sterimol/B2: 4.78516 | Sterimol/B3: 5.63211 | |||
| Sterimol/B4: 8.12392 | Sterimol/L: 19.7588 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.517 | Positive charged surface: 446.557 | Negative charged surface: 275.96 | Volume: 410.125 | |||
| Hydrophobic surface: 518.291 | Hydrophilic surface: 204.226 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.