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| SMILES: | P(O)(O)(=O)CNC(Cc1ccc(cc1)-c1ccccc1)C(=O)NCCC(=O)[O-] |
| InChI: | InChI=1/C19H23N2O6P/c22-18(23)10-11-20-19(24)17(21-13-28(25,26)27)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17,21H,10-13H2,(H,20,24)(H,22,23)(H2,25,26,27)/p-1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=36.6238 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.367 g/mol | logS: -2.95999 | SlogP: -0.82453 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0710467 | Sterimol/B1: 3.19139 | Sterimol/B2: 4.65848 | Sterimol/B3: 4.91755 | |||
| Sterimol/B4: 6.64879 | Sterimol/L: 19.5076 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.267 | Positive charged surface: 380.402 | Negative charged surface: 297.088 | Volume: 367.875 | |||
| Hydrophobic surface: 424.968 | Hydrophilic surface: 255.299 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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