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| SMILES: | P(=O)([O-])(CC(CC(C)C)C(=O)[O-])CCC([NH3+])C(=O)[O-] |
| InChI: | InChI=1/C11H22NO6P/c1-7(2)5-8(10(13)14)6-19(17,18)4-3-9(12)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-2/t8-,9+/m1/s1 |
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Potential Energy Epot(MMFF94)=-21.2493 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.256 g/mol | logS: -1.09383 | SlogP: -4.2827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105677 | Sterimol/B1: 2.00028 | Sterimol/B2: 4.18004 | Sterimol/B3: 4.55144 | |||
| Sterimol/B4: 6.03583 | Sterimol/L: 15.6409 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 509.373 | Positive charged surface: 289.945 | Negative charged surface: 219.427 | Volume: 259.875 | |||
| Hydrophobic surface: 231.088 | Hydrophilic surface: 278.285 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 6 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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