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| SMILES: | S(CCC(NC(OC(C)(C)C)=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O) [O-])C |
| InChI: | InChI=1/C25H39N3O6S/c1-16(2)14-19(22(30)27-20(23(31)32)15-17-10-8-7-9-11-17)26-21(29)18(12-13-35-6)28-24(33)34-25(3,4)5/h7-11,16,18-20H,12-15H2,1-6H3,(H,26,29)(H,27,30)(H,28,33)(H,31,32)/p-1/t18-,19+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=65.0617 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 508.66 g/mol | logS: -6.00543 | SlogP: 1.64107 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127734 | Sterimol/B1: 2.64994 | Sterimol/B2: 3.93811 | Sterimol/B3: 8.2492 | |||
| Sterimol/B4: 9.54216 | Sterimol/L: 18.3907 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 844.082 | Positive charged surface: 518.804 | Negative charged surface: 325.278 | Volume: 501.5 | |||
| Hydrophobic surface: 553.867 | Hydrophilic surface: 290.215 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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