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| SMILES: | P(OCC1OC(N2C=CC=C(C(=O)N)[CH-]2)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C11H16N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H2,12,16)(H2,17,18,19)/q-1/p-2/t7-,8+,9-,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=66.1065 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.213 g/mol | logS: -0.18056 | SlogP: -4.38901 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115576 | Sterimol/B1: 2.55208 | Sterimol/B2: 2.60507 | Sterimol/B3: 5.08272 | |||
| Sterimol/B4: 6.57729 | Sterimol/L: 14.8935 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.219 | Positive charged surface: 240.47 | Negative charged surface: 279.749 | Volume: 259.75 | |||
| Hydrophobic surface: 201.714 | Hydrophilic surface: 318.505 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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