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| SMILES: | P(OCC1OC(n2c3cc(C)c(cc3nc2)C)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12+,13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=23.1588 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.271 g/mol | logS: -2.14164 | SlogP: -1.85706 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0573744 | Sterimol/B1: 3.42299 | Sterimol/B2: 4.395 | Sterimol/B3: 4.5713 | |||
| Sterimol/B4: 4.61476 | Sterimol/L: 17.0185 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.259 | Positive charged surface: 297.849 | Negative charged surface: 248.41 | Volume: 293.25 | |||
| Hydrophobic surface: 328.297 | Hydrophilic surface: 217.962 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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