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| SMILES: | S(CCCOC1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)C(=O)[O-])CCNC(=O)C= C |
| InChI: | InChI=1/C19H32N2O10S/c1-3-14(26)20-5-8-32-7-4-6-30-19(18(28)29)9-12(24)15(21-11(2)23)17(31-19)16(27)13(25)10-22/h3,12-13,15-17,22,24-25,27H,1,4-10H2,2H3,(H,20,26)(H,21,23)(H,28,29)/p-1/t12-,13-,15-,16-,17+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=89.0582 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 479.527 g/mol | logS: -1.7709 | SlogP: -3.7567 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0487242 | Sterimol/B1: 4.06704 | Sterimol/B2: 4.46517 | Sterimol/B3: 5.37396 | |||
| Sterimol/B4: 5.69984 | Sterimol/L: 23.3313 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 763.516 | Positive charged surface: 457.238 | Negative charged surface: 306.278 | Volume: 426.5 | |||
| Hydrophobic surface: 411.242 | Hydrophilic surface: 352.274 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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