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| SMILES: | OC(=O)C(NC(=O)CNC(=O)Nc1ccccc1)CCC(=O)N |
| InChI: | InChI=1/C14H18N4O5/c15-11(19)7-6-10(13(21)22)18-12(20)8-16-14(23)17-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,15,19)(H,18,20)(H,21,22)(H2,16,17,23)/t10-/m0/s1 |
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Potential Energy Epot(MMFF94)=39.8421 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.321 g/mol | logS: -1.95885 | SlogP: -0.357 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.024188 | Sterimol/B1: 2.74754 | Sterimol/B2: 3.24446 | Sterimol/B3: 4.1923 | |||
| Sterimol/B4: 6.43223 | Sterimol/L: 18.2326 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.168 | Positive charged surface: 371.007 | Negative charged surface: 215.161 | Volume: 287.625 | |||
| Hydrophobic surface: 283.329 | Hydrophilic surface: 302.839 | |||||
| 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
