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| SMILES: | Oc1ccc(cc1)C(=O)NNC(=O)CCC(CC)C(=O)[O-] |
| InChI: | InChI=1/C14H18N2O5/c1-2-9(14(20)21)5-8-12(18)15-16-13(19)10-3-6-11(17)7-4-10/h3-4,6-7,9,17H,2,5,8H2,1H3,(H,15,18)(H,16,19)(H,20,21)/p-1/t9-/m0/s1 |
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Potential Energy Epot(MMFF94)=45.5049 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.299 g/mol | logS: -2.39244 | SlogP: -0.2905 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0304783 | Sterimol/B1: 2.38244 | Sterimol/B2: 2.40203 | Sterimol/B3: 5.20047 | |||
| Sterimol/B4: 5.86171 | Sterimol/L: 18.0697 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 551.115 | Positive charged surface: 311.317 | Negative charged surface: 239.798 | Volume: 271.125 | |||
| Hydrophobic surface: 301.326 | Hydrophilic surface: 249.789 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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