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| SMILES: | P(OCC1OC(N2C(=CC(=O)NC2=O)C(=O)[O-])C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/p-3/t4-,6+,7-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=23.5796 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.167 g/mol | logS: -0.35736 | SlogP: -6.6062 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152226 | Sterimol/B1: 3.41935 | Sterimol/B2: 4.4016 | Sterimol/B3: 4.88147 | |||
| Sterimol/B4: 5.02387 | Sterimol/L: 14.4058 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 496.337 | Positive charged surface: 187.909 | Negative charged surface: 308.429 | Volume: 256 | |||
| Hydrophobic surface: 102.608 | Hydrophilic surface: 393.729 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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