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| SMILES: | OC1CCC(NC(=O)C(OC)C(O)C(O)C(O)\C=C/C(C)C)C(=O)NC1 |
| InChI: | InChI=1/C17H30N2O7/c1-9(2)4-7-12(21)13(22)14(23)15(26-3)17(25)19-11-6-5-10(20)8-18-16(11)24/h4,7,9-15,20-23H,5-6,8H2,1-3H3,(H,18,24)(H,19,25)/b7-4-/t10-,11+,12-,13-,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=160.649 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.434 g/mol | logS: -1.67761 | SlogP: -1.948 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0975774 | Sterimol/B1: 2.93733 | Sterimol/B2: 3.75502 | Sterimol/B3: 4.56947 | |||
| Sterimol/B4: 7.84793 | Sterimol/L: 16.2863 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 623.426 | Positive charged surface: 448.208 | Negative charged surface: 175.218 | Volume: 352.125 | |||
| Hydrophobic surface: 361.853 | Hydrophilic surface: 261.573 | |||||
| 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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