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| SMILES: | Oc1ccc(NC(=O)CC(NCCNc2cc(ccc2)C)C(O)=O)cc1 |
| InChI: | InChI=1/C19H23N3O4/c1-13-3-2-4-15(11-13)20-9-10-21-17(19(25)26)12-18(24)22-14-5-7-16(23)8-6-14/h2-8,11,17,20-21,23H,9-10,12H2,1H3,(H,22,24)(H,25,26)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=95.6605 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.41 g/mol | logS: -2.93444 | SlogP: 2.18412 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0661386 | Sterimol/B1: 2.56453 | Sterimol/B2: 4.95161 | Sterimol/B3: 5.34154 | |||
| Sterimol/B4: 8.89617 | Sterimol/L: 17.5714 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.507 | Positive charged surface: 429.173 | Negative charged surface: 235.334 | Volume: 344.875 | |||
| Hydrophobic surface: 464.247 | Hydrophilic surface: 200.26 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.