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| SMILES: | P(OCC1OC(N2C=C(F)C(=O)NC2=O)CC1O)(O)(=O)NC(Cc1ccccc1)C(OC)=O |
| InChI: | InChI=1/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14+,15+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=45.1708 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 487.377 g/mol | logS: -2.47823 | SlogP: -0.64543 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0865486 | Sterimol/B1: 2.75632 | Sterimol/B2: 3.48224 | Sterimol/B3: 4.55944 | |||
| Sterimol/B4: 7.70644 | Sterimol/L: 17.1502 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.924 | Positive charged surface: 387.062 | Negative charged surface: 269.862 | Volume: 396.125 | |||
| Hydrophobic surface: 433.62 | Hydrophilic surface: 223.304 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.