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| SMILES: | OC1CCC(NC(=O)C(OC)C(O)C(O)C(O)\C=C/C(C)C)C(=O)N(C1)C |
| InChI: | InChI=1/C18H32N2O7/c1-10(2)5-8-13(22)14(23)15(24)16(27-4)17(25)19-12-7-6-11(21)9-20(3)18(12)26/h5,8,10-16,21-24H,6-7,9H2,1-4H3,(H,19,25)/b8-5-/t11-,12+,13+,14-,15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=165.807 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.461 g/mol | logS: -1.57162 | SlogP: -1.6058 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128506 | Sterimol/B1: 2.15784 | Sterimol/B2: 3.29378 | Sterimol/B3: 6.27577 | |||
| Sterimol/B4: 8.06347 | Sterimol/L: 16.0554 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.708 | Positive charged surface: 477.652 | Negative charged surface: 173.055 | Volume: 373 | |||
| Hydrophobic surface: 415.948 | Hydrophilic surface: 234.76 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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.