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| SMILES: | P(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(O)(=O)NC(Cc1ccccc1)C(OC)=O |
| InChI: | InChI=1/C19H25N4O9P/c1-30-18(26)12(9-11-5-3-2-4-6-11)22-33(28,29)31-10-13-15(24)16(25)17(32-13)23-8-7-14(20)21-19(23)27/h2-8,12-13,15-17,24-25H,9-10H2,1H3,(H2,20,21,27)(H2,22,28,29)/t12-,13-,15+,16+,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.1647 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.402 g/mol | logS: -1.88544 | SlogP: -1.83973 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104728 | Sterimol/B1: 3.15702 | Sterimol/B2: 5.25205 | Sterimol/B3: 5.76226 | |||
| Sterimol/B4: 6.02077 | Sterimol/L: 18.2316 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.895 | Positive charged surface: 477.389 | Negative charged surface: 219.505 | Volume: 409.5 | |||
| Hydrophobic surface: 410.653 | Hydrophilic surface: 286.242 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.