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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(=O)NC(C(OC)=O)CO |
| InChI: | InChI=1/C19H25N3O7/c1-28-18(26)14(11-23)21-17(25)15-8-5-9-22(15)16(24)10-20-19(27)29-12-13-6-3-2-4-7-13/h2-4,6-7,14-15,23H,5,8-12H2,1H3,(H,20,27)(H,21,25)/t14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.9891 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.423 g/mol | logS: -2.60499 | SlogP: -0.1797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0357916 | Sterimol/B1: 2.45028 | Sterimol/B2: 3.39671 | Sterimol/B3: 3.87821 | |||
| Sterimol/B4: 10.181 | Sterimol/L: 19.8143 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.371 | Positive charged surface: 517.289 | Negative charged surface: 206.082 | Volume: 374.625 | |||
| Hydrophobic surface: 523.878 | Hydrophilic surface: 199.493 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.