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| SMILES: | OC1C(NC(=O)Nc2ccc(cc2)C(=O)C)C=C(CC1O)C(=O)NCC(=O)N |
| InChI: | InChI=1/C18H22N4O6/c1-9(23)10-2-4-12(5-3-10)21-18(28)22-13-6-11(7-14(24)16(13)26)17(27)20-8-15(19)25/h2-6,13-14,16,24,26H,7-8H2,1H3,(H2,19,25)(H,20,27)(H2,21,22,28)/t13-,14-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.7488 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.396 g/mol | logS: -2.33268 | SlogP: -0.9673 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.056071 | Sterimol/B1: 2.37321 | Sterimol/B2: 4.025 | Sterimol/B3: 5.34518 | |||
| Sterimol/B4: 7.83698 | Sterimol/L: 19.9434 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.56 | Positive charged surface: 427.82 | Negative charged surface: 237.74 | Volume: 347.25 | |||
| Hydrophobic surface: 321.135 | Hydrophilic surface: 344.425 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.