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| SMILES: | P(=O)([O-])(C([NH3+])C)CC(Cc1ccc(cc1)-c1ccccc1)C(=O)NC(C(=O) [O-])C |
| InChI: | InChI=1/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/p-1/t14-,15-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=15.557 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.422 g/mol | logS: -3.72637 | SlogP: -1.07703 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0631782 | Sterimol/B1: 2.97046 | Sterimol/B2: 3.03588 | Sterimol/B3: 4.50296 | |||
| Sterimol/B4: 7.68522 | Sterimol/L: 19.0547 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.968 | Positive charged surface: 383.598 | Negative charged surface: 275.644 | Volume: 389.25 | |||
| Hydrophobic surface: 465.237 | Hydrophilic surface: 197.731 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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