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| SMILES: | P(=O)([O-])(CCC([NH3+])C(=O)NC(C(=O)NC(C(=O)[O-])C)C)C |
| InChI: | InChI=1/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/p-1/t6-,7-,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=-18.6995 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.278 g/mol | logS: -0.20775 | SlogP: -5.0557 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0375779 | Sterimol/B1: 2.28749 | Sterimol/B2: 2.57897 | Sterimol/B3: 3.87947 | |||
| Sterimol/B4: 6.8871 | Sterimol/L: 18.031 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 558.544 | Positive charged surface: 337.118 | Negative charged surface: 221.426 | Volume: 278.875 | |||
| Hydrophobic surface: 271.006 | Hydrophilic surface: 287.538 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 0 | ||||
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