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| SMILES: | OC(=O)c1cc(NC(=O)CCC(CCC)C(O)=O)ccc1 |
| InChI: | InChI=1/C15H19NO5/c1-2-4-10(14(18)19)7-8-13(17)16-12-6-3-5-11(9-12)15(20)21/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t10-/m1/s1 |
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Potential Energy Epot(MMFF94)=47.9044 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.319 g/mol | logS: -2.75003 | SlogP: 2.6044 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0496054 | Sterimol/B1: 2.51389 | Sterimol/B2: 3.63204 | Sterimol/B3: 4.93981 | |||
| Sterimol/B4: 5.50952 | Sterimol/L: 17.1887 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 548.772 | Positive charged surface: 360.23 | Negative charged surface: 188.542 | Volume: 277.375 | |||
| Hydrophobic surface: 313.184 | Hydrophilic surface: 235.588 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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
