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| SMILES: | P(OCC1OC(N2C=C(CC=C2)C(=O)N)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/p-2/t7-,8+,9+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=4.89486 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.221 g/mol | logS: 0.15231 | SlogP: -4.2032 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0580703 | Sterimol/B1: 3.1805 | Sterimol/B2: 3.36242 | Sterimol/B3: 3.78057 | |||
| Sterimol/B4: 5.30556 | Sterimol/L: 16.7264 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 492.15 | Positive charged surface: 267.894 | Negative charged surface: 224.256 | Volume: 258.625 | |||
| Hydrophobic surface: 192.839 | Hydrophilic surface: 299.311 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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