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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)=25.9784 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: 0.0538107 | Sterimol/B1: 3.17204 | Sterimol/B2: 3.79113 | Sterimol/B3: 4.32651 | |||
| Sterimol/B4: 4.75299 | Sterimol/L: 17.2085 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 535.916 | Positive charged surface: 295.682 | Negative charged surface: 240.234 | Volume: 291.125 | |||
| Hydrophobic surface: 335.2 | Hydrophilic surface: 200.716 | |||||
| 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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