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| SMILES: | O=C\1N(CCC=2CCCCC=2)C(=O)NC(=O)/C/1=C/Nc1ccccc1C(=O)[O-] |
| InChI: | InChI=1/C20H21N3O5/c24-17-15(12-21-16-9-5-4-8-14(16)19(26)27)18(25)23(20(28)22-17)11-10-13-6-2-1-3-7-13/h4-6,8-9,12,21H,1-3,7,10-11H2,(H,26,27)(H,22,24,28)/p-1/b15-12- |
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Potential Energy Epot(MMFF94)=1.2008 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.396 g/mol | logS: -4.49196 | SlogP: 1.3148 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0246675 | Sterimol/B1: 2.67191 | Sterimol/B2: 3.35478 | Sterimol/B3: 3.83935 | |||
| Sterimol/B4: 8.15104 | Sterimol/L: 18.0266 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.96 | Positive charged surface: 381.255 | Negative charged surface: 254.704 | Volume: 351.75 | |||
| Hydrophobic surface: 415.698 | Hydrophilic surface: 220.262 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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