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| SMILES: | P(O)(O)(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C15H23N2O6P/c1-10(2)8-12(17-24(21,22)23)14(18)16-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,18)(H,19,20)(H3,17,21,22,23)/p-1/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=-46.717 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.323 g/mol | logS: -2.43596 | SlogP: -1.50943 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.159144 | Sterimol/B1: 2.28949 | Sterimol/B2: 5.32101 | Sterimol/B3: 6.16157 | |||
| Sterimol/B4: 6.23946 | Sterimol/L: 13.8839 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 551.447 | Positive charged surface: 314.426 | Negative charged surface: 237.021 | Volume: 322 | |||
| Hydrophobic surface: 313.013 | Hydrophilic surface: 238.434 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| 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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