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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(O)=O |
| InChI: | InChI=1/C20H31N3O5/c1-14(2)12-17(19(25)26)22-18(24)16(10-6-7-11-21)23-20(27)28-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17H,6-7,10-13,21H2,1-2H3,(H,22,24)(H,23,27)(H,25,26)/t16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.8651 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.484 g/mol | logS: -3.63233 | SlogP: 2.2923 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0924804 | Sterimol/B1: 2.42172 | Sterimol/B2: 5.21333 | Sterimol/B3: 7.41108 | |||
| Sterimol/B4: 8.91195 | Sterimol/L: 18.5938 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 736.362 | Positive charged surface: 500.641 | Negative charged surface: 235.721 | Volume: 392.5 | |||
| Hydrophobic surface: 465.312 | Hydrophilic surface: 271.05 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.