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| SMILES: | P(OCC1OC(N2C=C(C)C(=O)NC2=O)C(OC)C1C)(=O)([O-])[O-] |
| InChI: | InChI=1/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/p-2/t7-,8+,9+,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=2.64489 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.248 g/mol | logS: -0.77048 | SlogP: -2.4069 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.16181 | Sterimol/B1: 2.00028 | Sterimol/B2: 4.13885 | Sterimol/B3: 4.39362 | |||
| Sterimol/B4: 10.0246 | Sterimol/L: 14.1971 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.734 | Positive charged surface: 302.557 | Negative charged surface: 237.177 | Volume: 282 | |||
| Hydrophobic surface: 267.694 | Hydrophilic surface: 272.04 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 1 | ||||
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