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| SMILES: | P(OCC)(OCC)(=O)C(F)(F)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)[O-] |
| InChI: | InChI=1/C19H28F2NO7P/c1-6-27-30(26,28-7-2)19(20,21)14-10-8-13(9-11-14)12-15(16(23)24)22-17(25)29-18(3,4)5/h8-11,15H,6-7,12H2,1-5H3,(H,22,25)(H,23,24)/p-1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.6115 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.395 g/mol | logS: -4.31534 | SlogP: 2.42897 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.178062 | Sterimol/B1: 2.10103 | Sterimol/B2: 2.72804 | Sterimol/B3: 7.12989 | |||
| Sterimol/B4: 9.30012 | Sterimol/L: 15.3155 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.514 | Positive charged surface: 435.06 | Negative charged surface: 262.455 | Volume: 400 | |||
| Hydrophobic surface: 425.972 | Hydrophilic surface: 271.542 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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