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| SMILES: | OC1CCC(NC(=O)C(OC)C(O)C(O)C(O)\C=C\C(C)(C)C)C(=O)NC1 |
| InChI: | InChI=1/C18H32N2O7/c1-18(2,3)8-7-12(22)13(23)14(24)15(27-4)17(26)20-11-6-5-10(21)9-19-16(11)25/h7-8,10-15,21-24H,5-6,9H2,1-4H3,(H,19,25)(H,20,26)/b8-7+/t10-,11+,12-,13+,14-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=167.061 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.461 g/mol | logS: -2.19283 | SlogP: -1.5579 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0884594 | Sterimol/B1: 3.73307 | Sterimol/B2: 4.32795 | Sterimol/B3: 5.31772 | |||
| Sterimol/B4: 5.48748 | Sterimol/L: 17.1967 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.449 | Positive charged surface: 461.721 | Negative charged surface: 185.728 | Volume: 369.375 | |||
| Hydrophobic surface: 381.654 | Hydrophilic surface: 265.795 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.