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| SMILES: | ClC(C(NC(=O)C1[NH+](CC(C1)CCC)C)C1OC(SC)C(OP(=O)([O-])[O-])C (O)C1O)C |
| InChI: | InChI=1/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/p-1/t9-,10+,11-,12-,13-,14+,15-,16+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=44.8894 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 503.961 g/mol | logS: -3.00078 | SlogP: -2.8249 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120536 | Sterimol/B1: 3.62482 | Sterimol/B2: 3.943 | Sterimol/B3: 3.95319 | |||
| Sterimol/B4: 9.87003 | Sterimol/L: 15.3543 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.022 | Positive charged surface: 412.109 | Negative charged surface: 260.913 | Volume: 436.625 | |||
| Hydrophobic surface: 389.859 | Hydrophilic surface: 283.163 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 9 | ||||||
| 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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