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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)=128.448 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: 0.0484615 | Sterimol/B1: 2.0267 | Sterimol/B2: 4.51614 | Sterimol/B3: 5.44147 | |||
| Sterimol/B4: 6.44542 | Sterimol/L: 19.6457 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.665 | Positive charged surface: 509.933 | Negative charged surface: 161.733 | Volume: 373.375 | |||
| Hydrophobic surface: 447.85 | Hydrophilic surface: 223.815 | |||||
| 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.