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| SMILES: | P(Oc1ccccc1)(OCC1OC(N2C=C(C)C(=O)NC2=O)C=C1)(=O)NCCC |
| InChI: | InChI=1/C19H24N3O6P/c1-3-11-20-29(25,28-15-7-5-4-6-8-15)26-13-16-9-10-17(27-16)22-12-14(2)18(23)21-19(22)24/h4-10,12,16-17H,3,11,13H2,1-2H3,(H,20,25)(H,21,23,24)/t16-,17+,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=8.41443 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.39 g/mol | logS: -2.95123 | SlogP: 1.8562 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0481423 | Sterimol/B1: 2.40597 | Sterimol/B2: 3.28657 | Sterimol/B3: 3.73092 | |||
| Sterimol/B4: 9.50657 | Sterimol/L: 19.3265 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.135 | Positive charged surface: 415.437 | Negative charged surface: 270.698 | Volume: 377.5 | |||
| Hydrophobic surface: 476.318 | Hydrophilic surface: 209.817 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.